8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

C32H31ClN8 — CID 134196432

IUPAC8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3cccnc3)c3cn(C4CCCC4)nn3)cc12)c1ccccc1
InChIInChI=1S/C32H31ClN8/c1-2-28(21-9-4-3-5-10-21)38-30-23(17-34)19-36-32-26(30)15-24(16-27(32)33)37-31(22-11-8-14-35-18-22)29-20-41(40-39-29)25-12-6-7-13-25/h3-5,8-11,14-16,18-20,25,28,31,37H,2,6-7,12-13H2,1H3,(H,36,38)/t28-,31+/m1/s1
InChIKeyGVSBEBVZMQOBOF-MVSFAKPFSA-N
MW563.11 g/mol
LogP7.63
Rot. Bonds9

About 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile

8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (PubChem CID 134196432) has the molecular formula C32H31ClN8 and a molecular weight of 563.11 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID134196432
Molecular FormulaC32H31ClN8
Molecular Weight563.11 g/mol
Exact Mass562.24
IUPAC Name8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3cccnc3)c3cn(C4CCCC4)nn3)cc12)c1ccccc1
InChIInChI=1S/C32H31ClN8/c1-2-28(21-9-4-3-5-10-21)38-30-23(17-34)19-36-32-26(30)15-24(16-27(32)33)37-31(22-11-8-14-35-18-22)29-20-41(40-39-29)25-12-6-7-13-25/h3-5,8-11,14-16,18-20,25,28,31,37H,2,6-7,12-13H2,1H3,(H,36,38)/t28-,31+/m1/s1
InChIKeyGVSBEBVZMQOBOF-MVSFAKPFSA-N
XLogP7.63
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.11
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

8-chloro-4-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-6-[[(S)-[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 134196691
6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(1-phenylethylamino)quinoline-3-carbonitrile
CID 134196863
8-chloro-6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(1-phenylpropylamino)quinoline-3-carbonitrile
CID 134196111
8-chloro-6-[[(R)-(1-cyclopropyltriazol-4-yl)-deuterio-pyridin-3-ylmethyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 158659705
N-[6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-phenylmethyl]amino]-8-chloro-3-cyanoquinolin-4-yl]benzenesulfonamide
CID 138677036
8-chloro-4-(3-chloroanilino)-6-[[[1-(oxetan-3-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]quinoline-3-carbonitrile
CID 134196192
6-[[[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-pyridin-3-ylmethyl]amino]-8-chloro-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 134197331
6-[[(1-cyclopropyltriazol-4-yl)-deuterio-(4-fluorophenyl)methyl]amino]-8-fluoro-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819608
8-chloro-6-[[(R)-(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1S)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 159210148
8-chloro-6-[[(S)-(1-cyclopropyltriazol-4-yl)-(4-fluorophenyl)methyl]amino]-4-[[(3R)-3-fluoro-3-phenylpropyl]amino]quinoline-3-carbonitrile
CID 166790075
8-chloro-6-[[(3-cyanophenyl)-(1-cyclopropyltriazol-4-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819364
8-chloro-6-[[(S)-[3-[(1-hydroxycyclobutyl)methyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 129179141

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile (CID 134196432) is 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@@H](c3cccnc3)c3cn(C4CCCC4)nn3)cc12)c1ccccc1.
What is the InChIKey of 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
The InChIKey is GVSBEBVZMQOBOF-MVSFAKPFSA-N. The full InChI is InChI=1S/C32H31ClN8/c1-2-28(21-9-4-3-5-10-21)38-30-23(17-34)19-36-32-26(30)15-24(16-27(32)33)37-31(22-11-8-14-35-18-22)29-20-41(40-39-29)25-12-6-7-13-25/h3-5,8-11,14-16,18-20,25,28,31,37H,2,6-7,12-13H2,1H3,(H,36,38)/t28-,31+/m1/s1.
What are the key properties of 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile?
8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile has a molecular weight of 563.11 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134196432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).