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

C28H29ClN8O — CID 166653830

IUPAC8-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
SMILESC=N/C(C)=C(\C=C/C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CO)c3ccccc3)c2c1)C1=CNNN1
InChIInChI=1S/C28H29ClN8O/c1-4-8-21(17(2)31-3)28(24-15-33-37-36-24)34-20-11-22-26(19(13-30)14-32-27(22)23(29)12-20)35-25(16-38)18-9-6-5-7-10-18/h4-12,14-15,25,28,33-34,36-38H,3,16H2,1-2H3,(H,32,35)/b8-4-,21-17+/t25-,28+/m1/s1
InChIKeyPHPJAAWRPYWLQJ-BUOLQUHMSA-N
MW529.05 g/mol
LogP4.69
Rot. Bonds10

About 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

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 (PubChem CID 166653830) has the molecular formula C28H29ClN8O and a molecular weight of 529.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID166653830
Molecular FormulaC28H29ClN8O
Molecular Weight529.05 g/mol
Exact Mass528.22
IUPAC Name8-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
SMILESC=N/C(C)=C(\C=C/C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CO)c3ccccc3)c2c1)C1=CNNN1
InChIInChI=1S/C28H29ClN8O/c1-4-8-21(17(2)31-3)28(24-15-33-37-36-24)34-20-11-22-26(19(13-30)14-32-27(22)23(29)12-20)35-25(16-38)18-9-6-5-7-10-18/h4-12,14-15,25,28,33-34,36-38H,3,16H2,1-2H3,(H,32,35)/b8-4-,21-17+/t25-,28+/m1/s1
InChIKeyPHPJAAWRPYWLQJ-BUOLQUHMSA-N
XLogP4.69
TPSA129.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.05
LogP ≤ 54.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
8-chloro-6-[[deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 140819636
8-chloro-6-[[(R)-deuterio-(2,3-dihydro-1H-triazol-4-yl)-phenylmethyl]amino]-4-(3,4-dichloro-2-fluoroanilino)quinoline-3-carbonitrile
CID 158748476
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
6-amino-8-chloro-4-[(3-fluoro-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 145229955
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[(2,2-dimethyl-1-phenylpropyl)amino]quinoline-3-carbonitrile
CID 147678440
8-chloro-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819658
8-chloro-6-[[(R)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]quinoline-3-carbonitrile
CID 149010259
8-chloro-4-[(4-cyano-1-phenylbutyl)amino]-6-[[(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]quinoline-3-carbonitrile
CID 140819449
8-chloro-4-(3,4-dichloro-2-fluoroanilino)-6-[[(S)-2,3-dihydro-1H-triazol-4-yl(pyridin-3-yl)methyl]amino]quinoline-3-carbonitrile
CID 134212115
8-chloro-6-[[deuterio-[3-[1-(difluoromethyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]-(4-fluorophenyl)methyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
CID 140819709
8-chloro-6-[[(S)-(3-cyclopropyl-1,2-dihydrotriazol-5-yl)-deuterio-(4-fluorophenyl)methyl]amino]-4-[[(1S)-2-methylsulfonyl-1-phenylethyl]amino]quinoline-3-carbonitrile
CID 140819257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(C)=C(\C=C/C)[C@H](Nc1cc(Cl)c2ncc(C#N)c(N[C@H](CO)c3ccccc3)c2c1)C1=CNNN1.
What is the InChIKey of 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?
The InChIKey is PHPJAAWRPYWLQJ-BUOLQUHMSA-N. The full InChI is InChI=1S/C28H29ClN8O/c1-4-8-21(17(2)31-3)28(24-15-33-37-36-24)34-20-11-22-26(19(13-30)14-32-27(22)23(29)12-20)35-25(16-38)18-9-6-5-7-10-18/h4-12,14-15,25,28,33-34,36-38H,3,16H2,1-2H3,(H,32,35)/b8-4-,21-17+/t25-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 529.05 g/mol, XLogP of 4.69, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166653830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).