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

C25H21ClN8O — CID 166646266

IUPAC8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NC(c3cc[nH]c3)c3cn[nH]n3)cc2c1N[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H21ClN8O/c26-20-9-18(31-24(16-6-7-28-11-16)21-13-30-34-33-21)8-19-23(17(10-27)12-29-25(19)20)32-22(14-35)15-4-2-1-3-5-15/h1-9,11-13,22,24,28,31,35H,14H2,(H,29,32)(H,30,33,34)/t22-,24?/m0/s1
InChIKeySCGJYCZVUJTREE-OWJIYDKWSA-N
MW484.95 g/mol
LogP4.55
Rot. Bonds8

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

8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile (PubChem CID 166646266) has the molecular formula C25H21ClN8O and a molecular weight of 484.95 g/mol. Its IUPAC name is 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
PubChem CID166646266
Molecular FormulaC25H21ClN8O
Molecular Weight484.95 g/mol
Exact Mass484.15
IUPAC Name8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
SMILESN#Cc1cnc2c(Cl)cc(NC(c3cc[nH]c3)c3cn[nH]n3)cc2c1N[C@@H](CO)c1ccccc1
InChIInChI=1S/C25H21ClN8O/c26-20-9-18(31-24(16-6-7-28-11-16)21-13-30-34-33-21)8-19-23(17(10-27)12-29-25(19)20)32-22(14-35)15-4-2-1-3-5-15/h1-9,11-13,22,24,28,31,35H,14H2,(H,29,32)(H,30,33,34)/t22-,24?/m0/s1
InChIKeySCGJYCZVUJTREE-OWJIYDKWSA-N
XLogP4.55
TPSA138.33 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-chloro-4-[[(1R)-1-phenylpropyl]amino]-8-[[phenyl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314288
8-chloro-6-[[(Z,1S,2E)-1-(2,3-dihydro-1H-triazol-4-yl)-2-[1-(methylideneamino)ethylidene]pent-3-enyl]amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 166653830
8-chloro-4-[(5,6-difluoro-3-pyridinyl)amino]-6-[[(2,6-difluoro-3-pyridinyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134196835
6-amino-8-chloro-4-[(3-fluoro-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 145229955
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
8-chloro-4-(3-chloro-4-fluoroanilino)-6-[[4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 134197151
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-[[(S)-[3-[(1-hydroxycyclobutyl)methyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 129179141
6-chloro-4-(5-chloro-2-fluoroanilino)-8-[[(S)-(4-chlorophenyl)-(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile
CID 155314359
8-chloro-6-[[(3-cyanophenyl)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuteriomethyl]amino]-4-[[(1R)-2-cyano-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819437
8-chloro-6-[[(Z,3R)-4-methylidene-7-methyliminohept-5-en-1-yn-3-yl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 146559091

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 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) is 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is N#Cc1cnc2c(Cl)cc(NC(c3cc[nH]c3)c3cn[nH]n3)cc2c1N[C@@H](CO)c1ccccc1.
What is the InChIKey of 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
The InChIKey is SCGJYCZVUJTREE-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H21ClN8O/c26-20-9-18(31-24(16-6-7-28-11-16)21-13-30-34-33-21)8-19-23(17(10-27)12-29-25(19)20)32-22(14-35)15-4-2-1-3-5-15/h1-9,11-13,22,24,28,31,35H,14H2,(H,29,32)(H,30,33,34)/t22-,24?/m0/s1.
What are the key properties of 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile has a molecular weight of 484.95 g/mol, XLogP of 4.55, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[[(1R)-2-hydroxy-1-phenylethyl]amino]-6-[[1H-pyrrol-3-yl(2H-triazol-4-yl)methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 166646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).