3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile

C34H41N7O2S — CID 176707945

IUPAC3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(C#N)cc2S(C)(=O)=C2CCC2)c2cc(N3CCN(c4cn(C)nc4C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C34H41N7O2S/c1-22-16-27(23(2)36-30-11-10-25(20-35)18-32(30)44(6,43)26-8-7-9-26)28-19-33(39(5)34(42)29(28)17-22)41-14-12-40(13-15-41)31-21-38(4)37-24(31)3/h10-11,16-19,21,23,36H,7-9,12-15H2,1-6H3/t23-,44?/m1/s1
InChIKeyXQIGTWBRGOBQLD-NBWDXOLFSA-N
MW611.82 g/mol
LogP4.89
Rot. Bonds6

About 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile

3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile (PubChem CID 176707945) has the molecular formula C34H41N7O2S and a molecular weight of 611.82 g/mol. Its IUPAC name is 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile
PubChem CID176707945
Molecular FormulaC34H41N7O2S
Molecular Weight611.82 g/mol
Exact Mass611.30
IUPAC Name3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile
SMILESCc1cc([C@@H](C)Nc2ccc(C#N)cc2S(C)(=O)=C2CCC2)c2cc(N3CCN(c4cn(C)nc4C)CC3)n(C)c(=O)c2c1
InChIInChI=1S/C34H41N7O2S/c1-22-16-27(23(2)36-30-11-10-25(20-35)18-32(30)44(6,43)26-8-7-9-26)28-19-33(39(5)34(42)29(28)17-22)41-14-12-40(13-15-41)31-21-38(4)37-24(31)3/h10-11,16-19,21,23,36H,7-9,12-15H2,1-6H3/t23-,44?/m1/s1
InChIKeyXQIGTWBRGOBQLD-NBWDXOLFSA-N
XLogP4.89
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.82
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(1R)-1-[2,7-dimethyl-3-(4-methylsulfinylpiperazin-1-yl)-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzonitrile
CID 176707747
2-[[(1R)-1-[2,7-dimethyl-3-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-5-fluorobenzenesulfinamide
CID 176707106
3-[(3S)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-2,7-dimethyl-5-[(1R)-1-[(6-methyl-2-methylsulfonyl-3-pyridinyl)amino]ethyl]isoquinolin-1-one
CID 176707348
3-bromo-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzonitrile
CID 65192078
5-[1-[[6-butan-2-yl-2-[hydroxy(methyl)amino]-3-pyridinyl]amino]ethyl]-2,7-dimethyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]isoquinolin-1-one
CID 176708103
3-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-2,7-dimethyl-5-[(1R)-1-(2-methylsulfonylanilino)ethyl]isoquinolin-1-one
CID 176707648
2-[1-[3-(3-azabicyclo[3.2.1]octan-3-yl)-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethylamino]benzoic acid
CID 174276610
2,7-dimethyl-5-[(1R)-1-(2-methylsulfinylanilino)ethyl]-3-[4-(pyridine-3-carbonyl)piperazin-1-yl]isoquinolin-1-one
CID 176707661
6-chloro-3-[[(1R)-1-[2-[(3S)-3-(5-cyano-3-pyridinyl)piperidin-1-yl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 177116492
7-[[(1R)-1-[2,7-dimethyl-3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-oxoisoquinolin-5-yl]ethyl]amino]-4-fluoro-N-methylcyclohepta-1,4,6-triene-1-sulfinamide
CID 176707700
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile?
The IUPAC name of 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile (CID 176707945) is 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile is Cc1cc([C@@H](C)Nc2ccc(C#N)cc2S(C)(=O)=C2CCC2)c2cc(N3CCN(c4cn(C)nc4C)CC3)n(C)c(=O)c2c1.
What is the InChIKey of 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile?
The InChIKey is XQIGTWBRGOBQLD-NBWDXOLFSA-N. The full InChI is InChI=1S/C34H41N7O2S/c1-22-16-27(23(2)36-30-11-10-25(20-35)18-32(30)44(6,43)26-8-7-9-26)28-19-33(39(5)34(42)29(28)17-22)41-14-12-40(13-15-41)31-21-38(4)37-24(31)3/h10-11,16-19,21,23,36H,7-9,12-15H2,1-6H3/t23-,44?/m1/s1.
What are the key properties of 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile?
3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile has a molecular weight of 611.82 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylidene-methyl-oxo-λ6-sulfanyl)-4-[[(1R)-1-[3-[4-(1,3-dimethylpyrazol-4-yl)piperazin-1-yl]-2,7-dimethyl-1-oxoisoquinolin-5-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 176707945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).