U1T

5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one

Created:	2014-08-08
Last modified:	2015-07-29

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1 entries where U1T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	12

2D diagram of U1T

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Chemical Component Summary
Name	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
Systematic Name (OpenEye OEToolkits)	5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
Formula	C₂₁ H₂₂ N₂ O
Molecular Weight	318.412
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCCC3)C
SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4
Canonical SMILES	CACTVS	3.385	Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCCC4)cc3
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4CCCC4
InChI	InChI	1.03	InChI=1S/C21H22N2O/c1-15-5-4-6-18-19(15)13-20(22-21(18)24)17-9-7-16(8-10-17)14-23-11-2-3-12-23/h4-10,13H,2-3,11-12,14H2,1H3,(H,22,24)
InChIKey	InChI	1.03	INONXBKKVSBONG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	71736280

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