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

C32H33ClN8O — CID 129179141

IUPAC8-chloro-6-[[(S)-[3-[(1-hydroxycyclobutyl)methyl]-1,2-dihydrotriazol-5-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](C3=CN(CC4(O)CCC4)NN3)c3cccnc3)cc12)c1ccccc1
InChIInChI=1S/C32H33ClN8O/c1-2-27(21-8-4-3-5-9-21)38-29-23(16-34)18-36-31-25(29)14-24(15-26(31)33)37-30(22-10-6-13-35-17-22)28-19-41(40-39-28)20-32(42)11-7-12-32/h3-6,8-10,13-15,17-19,27,30,37,39-40,42H,2,7,11-12,20H2,1H3,(H,36,38)/t27-,30+/m1/s1
InChIKeyKLQPPQFZSNTQPI-OFSOJUDTSA-N
MW581.12 g/mol
LogP5.95
Rot. Bonds10

About 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

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 (PubChem CID 129179141) has the molecular formula C32H33ClN8O and a molecular weight of 581.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[(1-hydroxycyclobutyl)methyl]-1,2-dihydrotriazol-5-yl]-pyridin-3-ylmethyl]amino]-4-[[(1R)-1-phenylpropyl]amino]quinoline-3-carbonitrile
PubChem CID129179141
Molecular FormulaC32H33ClN8O
Molecular Weight581.12 g/mol
Exact Mass580.25
IUPAC Name8-chloro-6-[[(S)-[3-[(1-hydroxycyclobutyl)methyl]-1,2-dihydrotriazol-5-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](C3=CN(CC4(O)CCC4)NN3)c3cccnc3)cc12)c1ccccc1
InChIInChI=1S/C32H33ClN8O/c1-2-27(21-8-4-3-5-9-21)38-29-23(16-34)18-36-31-25(29)14-24(15-26(31)33)37-30(22-10-6-13-35-17-22)28-19-41(40-39-28)20-32(42)11-7-12-32/h3-6,8-10,13-15,17-19,27,30,37,39-40,42H,2,7,11-12,20H2,1H3,(H,36,38)/t27-,30+/m1/s1
InChIKeyKLQPPQFZSNTQPI-OFSOJUDTSA-N
XLogP5.95
TPSA121.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 55.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](Nc1c(C#N)cnc2c(Cl)cc(N[C@H](C3=CN(CC4(O)CCC4)NN3)c3cccnc3)cc12)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is KLQPPQFZSNTQPI-OFSOJUDTSA-N. The full InChI is InChI=1S/C32H33ClN8O/c1-2-27(21-8-4-3-5-9-21)38-29-23(16-34)18-36-31-25(29)14-24(15-26(31)33)37-30(22-10-6-13-35-17-22)28-19-41(40-39-28)20-32(42)11-7-12-32/h3-6,8-10,13-15,17-19,27,30,37,39-40,42H,2,7,11-12,20H2,1H3,(H,36,38)/t27-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.12 g/mol, XLogP of 5.95, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129179141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).