6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

C28H24ClN7 — CID 155314288

IUPAC6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(NC(c3ccccc3)c3cn[nH]n3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C28H24ClN7/c1-2-23(18-9-5-3-6-10-18)33-26-20(15-30)16-31-28-22(26)13-21(29)14-24(28)34-27(25-17-32-36-35-25)19-11-7-4-8-12-19/h3-14,16-17,23,27,34H,2H2,1H3,(H,31,33)(H,32,35,36)/t23-,27?/m1/s1
InChIKeyDOTOFZSSBUXIAG-BRIWLPCBSA-N
MW494.00 g/mol
LogP6.64
Rot. Bonds8

About 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile

6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 155314288) has the molecular formula C28H24ClN7 and a molecular weight of 494.00 g/mol. Its IUPAC name is 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID155314288
Molecular FormulaC28H24ClN7
Molecular Weight494.00 g/mol
Exact Mass493.18
IUPAC Name6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESCC[C@@H](Nc1c(C#N)cnc2c(NC(c3ccccc3)c3cn[nH]n3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C28H24ClN7/c1-2-23(18-9-5-3-6-10-18)33-26-20(15-30)16-31-28-22(26)13-21(29)14-24(28)34-27(25-17-32-36-35-25)19-11-7-4-8-12-19/h3-14,16-17,23,27,34H,2H2,1H3,(H,31,33)(H,32,35,36)/t23-,27?/m1/s1
InChIKeyDOTOFZSSBUXIAG-BRIWLPCBSA-N
XLogP6.64
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314359
6-chloro-8-[[(S)-(4-fluorophenyl)-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314472
8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 166646266
4-[[(2S)-butan-2-yl]amino]-6-chloro-8-[[(S)-phenyl-(1-propan-2-yltriazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314434
6-chloro-8-[[(S)-(3-cyanophenyl)-(2H-triazol-4-yl)methyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 155314742
6-chloro-8-[[(S)-[1-(2-fluoroethyl)triazol-4-yl]-(2-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 155314613
8-chloro-4-[[(1R)-2-hydroxy-2-methyl-1-phenylpropyl]amino]-6-[[pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196405
8-chloro-6-[[(S)-(1-cyclopentyltriazol-4-yl)-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 134196432
8-chloro-6-[[(3-cyanophenyl)-deuterio-(3-prop-2-enyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819291
6-amino-8-chloro-4-[(3-fluoro-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 145229955
8-chloro-6-[[(S)-(6-chloro-2-methyl-3-pyridinyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 134212056
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 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (CID 155314288) is 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is CC[C@@H](Nc1c(C#N)cnc2c(NC(c3ccccc3)c3cn[nH]n3)cc(Cl)cc12)c1ccccc1.
What is the InChIKey of 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is DOTOFZSSBUXIAG-BRIWLPCBSA-N. The full InChI is InChI=1S/C28H24ClN7/c1-2-23(18-9-5-3-6-10-18)33-26-20(15-30)16-31-28-22(26)13-21(29)14-24(28)34-27(25-17-32-36-35-25)19-11-7-4-8-12-19/h3-14,16-17,23,27,34H,2H2,1H3,(H,31,33)(H,32,35,36)/t23-,27?/m1/s1.
What are the key properties of 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 494.00 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).