8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile

C36H38ClFN8O — CID 155314185

IUPAC8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCOc1ccccc1CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12
InChIInChI=1S/C36H38ClFN8O/c1-36(2,3)45-15-13-28(14-16-45)46-22-31(43-44-46)34(23-9-11-27(38)12-10-23)42-30-18-26(37)17-29-33(25(19-39)21-41-35(29)30)40-20-24-7-5-6-8-32(24)47-4/h5-12,17-18,21-22,28,34,42H,13-16,20H2,1-4H3,(H,40,41)/t34-/m0/s1
InChIKeyLHOQLKJXOZAMEO-UMSFTDKQSA-N
MW653.21 g/mol
LogP7.75
Rot. Bonds9

About 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile

8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile (PubChem CID 155314185) has the molecular formula C36H38ClFN8O and a molecular weight of 653.21 g/mol. Its IUPAC name is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile
PubChem CID155314185
Molecular FormulaC36H38ClFN8O
Molecular Weight653.21 g/mol
Exact Mass652.28
IUPAC Name8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile
SMILESCOc1ccccc1CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12
InChIInChI=1S/C36H38ClFN8O/c1-36(2,3)45-15-13-28(14-16-45)46-22-31(43-44-46)34(23-9-11-27(38)12-10-23)42-30-18-26(37)17-29-33(25(19-39)21-41-35(29)30)40-20-24-7-5-6-8-32(24)47-4/h5-12,17-18,21-22,28,34,42H,13-16,20H2,1-4H3,(H,40,41)/t34-/m0/s1
InChIKeyLHOQLKJXOZAMEO-UMSFTDKQSA-N
XLogP7.75
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The IUPAC name of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile (CID 155314185) is 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile is COc1ccccc1CNc1c(C#N)cnc2c(N[C@@H](c3ccc(F)cc3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12.
What is the InChIKey of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
The InChIKey is LHOQLKJXOZAMEO-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H38ClFN8O/c1-36(2,3)45-15-13-28(14-16-45)46-22-31(43-44-46)34(23-9-11-27(38)12-10-23)42-30-18-26(37)17-29-33(25(19-39)21-41-35(29)30)40-20-24-7-5-6-8-32(24)47-4/h5-12,17-18,21-22,28,34,42H,13-16,20H2,1-4H3,(H,40,41)/t34-/m0/s1.
What are the key properties of 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile?
8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile has a molecular weight of 653.21 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-(4-fluorophenyl)methyl]amino]-6-chloro-4-[(2-methoxyphenyl)methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 155314185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).