N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide

C31H36N6O — CID 175924220

About N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide

N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide (PubChem CID 175924220) has the molecular formula C31H36N6O and a molecular weight of 508.67 g/mol. Its IUPAC name is N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide
• PubChem CID: 175924220
• Molecular Formula: C31H36N6O
• Molecular Weight: 508.67 g/mol
• Exact Mass: 508.30
• IUPAC Name: N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide
• SMILES: CC1CC(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C)C4)cc4cccnc34)c2)(c2nncn2C)C1
• InChI: InChI=1S/C31H36N6O/c1-21-7-6-12-37(18-21)19-23-13-24-8-5-11-32-28(24)27(14-23)29(38)34-26-10-4-9-25(15-26)31(16-22(2)17-31)30-35-33-20-36(30)3/h4-5,8-11,13-15,20-22H,6-7,12,16-19H2,1-3H3,(H,34,38)/t21-,22?,31?/m0/s1
• InChIKey: RRDFSPOMUZJMLV-NQVHTCEKSA-N
• XLogP: 5.56
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide?

The IUPAC name of N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide (CID 175924220) is N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide.

What is the SMILES notation for N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide?

The canonical SMILES for N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide is CC1CC(c2cccc(NC(=O)c3cc(CN4CCC[C@H](C)C4)cc4cccnc34)c2)(c2nncn2C)C1.

What is the InChIKey of N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide?

The InChIKey is RRDFSPOMUZJMLV-NQVHTCEKSA-N. The full InChI is InChI=1S/C31H36N6O/c1-21-7-6-12-37(18-21)19-23-13-24-8-5-11-32-28(24)27(14-23)29(38)34-26-10-4-9-25(15-26)31(16-22(2)17-31)30-35-33-20-36(30)3/h4-5,8-11,13-15,20-22H,6-7,12,16-19H2,1-3H3,(H,34,38)/t21-,22?,31?/m0/s1.

What are the key properties of N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide?

N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide has a molecular weight of 508.67 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 175924220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).