KKI

2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile

Created:	2022-05-26
Last modified:	2022-09-21

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1 entries where KKI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	2
Bond Count	53
Aromatic Bond Count	12

2D diagram of KKI

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Chemical Component Summary
Name	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	2-[4-[(2~{R},4~{S})-4-phenylpyrrolidin-2-yl]carbonylpiperazin-1-yl]pyridine-3-carbonitrile
Formula	C₂₁ H₂₃ N₅ O
Molecular Weight	361.44
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O=C([CH]1C[CH](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2CC(NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N
Canonical SMILES	CACTVS	3.385	O=C([C@H]1C[C@H](CN1)c2ccccc2)N3CCN(CC3)c4ncccc4C#N
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@@H]2C[C@@H](NC2)C(=O)N3CCN(CC3)c4c(cccn4)C#N
InChI	InChI	1.06	InChI=1S/C21H23N5O/c22-14-17-7-4-8-23-20(17)25-9-11-26(12-10-25)21(27)19-13-18(15-24-19)16-5-2-1-3-6-16/h1-8,18-19,24H,9-13,15H2/t18-,19-/m1/s1
InChIKey	InChI	1.06	ZOCRTPMGIHWFKT-RTBURBONSA-N

Related Resource References

Resource Name	Reference
PubChem	164890224

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