3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide

C39H44ClN9O — CID 155314523

IUPAC3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESC[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3cccc(C(=O)N(C)C)c3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C39H44ClN9O/c1-25(26-11-8-7-9-12-26)43-35-29(22-41)23-42-37-32(35)20-30(40)21-33(37)44-36(27-13-10-14-28(19-27)38(50)47(5)6)34-24-49(46-45-34)31-15-17-48(18-16-31)39(2,3)4/h7-14,19-21,23-25,31,36,44H,15-18H2,1-6H3,(H,42,43)/t25-,36+/m1/s1
InChIKeyVDSKGUPZAVARNX-MUVVOIGYSA-N
MW690.30 g/mol
LogP7.86
Rot. Bonds9

About 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide

3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 155314523) has the molecular formula C39H44ClN9O and a molecular weight of 690.30 g/mol. Its IUPAC name is 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID155314523
Molecular FormulaC39H44ClN9O
Molecular Weight690.30 g/mol
Exact Mass689.34
IUPAC Name3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide
SMILESC[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3cccc(C(=O)N(C)C)c3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12)c1ccccc1
InChIInChI=1S/C39H44ClN9O/c1-25(26-11-8-7-9-12-26)43-35-29(22-41)23-42-37-32(35)20-30(40)21-33(37)44-36(27-13-10-14-28(19-27)38(50)47(5)6)34-24-49(46-45-34)31-15-17-48(18-16-31)39(2,3)4/h7-14,19-21,23-25,31,36,44H,15-18H2,1-6H3,(H,42,43)/t25-,36+/m1/s1
InChIKeyVDSKGUPZAVARNX-MUVVOIGYSA-N
XLogP7.86
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.30
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide (CID 155314523) is 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide is C[C@@H](Nc1c(C#N)cnc2c(N[C@@H](c3cccc(C(=O)N(C)C)c3)c3cn(C4CCN(C(C)(C)C)CC4)nn3)cc(Cl)cc12)c1ccccc1.
What is the InChIKey of 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is VDSKGUPZAVARNX-MUVVOIGYSA-N. The full InChI is InChI=1S/C39H44ClN9O/c1-25(26-11-8-7-9-12-26)43-35-29(22-41)23-42-37-32(35)20-30(40)21-33(37)44-36(27-13-10-14-28(19-27)38(50)47(5)6)34-24-49(46-45-34)31-15-17-48(18-16-31)39(2,3)4/h7-14,19-21,23-25,31,36,44H,15-18H2,1-6H3,(H,42,43)/t25-,36+/m1/s1.
What are the key properties of 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide?
3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 690.30 g/mol, XLogP of 7.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[1-(1-tert-butylpiperidin-4-yl)triazol-4-yl]-[[6-chloro-3-cyano-4-[[(1R)-1-phenylethyl]amino]quinolin-8-yl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 155314523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).