cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid

C31H36ClN3O5 — CID 24810769

About cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid

cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid (PubChem CID 24810769) has the molecular formula C31H36ClN3O5 and a molecular weight of 566.10 g/mol. Its IUPAC name is cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
• PubChem CID: 24810769
• Molecular Formula: C31H36ClN3O5
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.23
• IUPAC Name: cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
• SMILES: Cc1ccccc1-c1ccc(C(=O)N[C@@]2(C(=O)O)CCC[C@H](O)C2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1
• InChI: InChI=1S/C31H36ClN3O5/c1-20-8-4-5-10-23(20)24-12-14-26(29(37)34-31(30(38)39)15-6-9-22(36)19-31)33-28(24)21-11-13-25(32)27(18-21)40-17-7-16-35(2)3/h4-5,8,10-14,18,22,36H,6-7,9,15-17,19H2,1-3H3,(H,34,37)(H,38,39)/t22-,31-/m0/s1
• InChIKey: QPUHHGHBXQUUPE-UGDMGKLASA-N
• XLogP: 5.20
• TPSA: 111.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid (CID 24810769) is cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid is Cc1ccccc1-c1ccc(C(=O)N[C@@]2(C(=O)O)CCC[C@H](O)C2)nc1-c1ccc(Cl)c(OCCCN(C)C)c1.

What is the InChIKey of cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

The InChIKey is QPUHHGHBXQUUPE-UGDMGKLASA-N. The full InChI is InChI=1S/C31H36ClN3O5/c1-20-8-4-5-10-23(20)24-12-14-26(29(37)34-31(30(38)39)15-6-9-22(36)19-31)33-28(24)21-11-13-25(32)27(18-21)40-17-7-16-35(2)3/h4-5,8,10-14,18,22,36H,6-7,9,15-17,19H2,1-3H3,(H,34,37)(H,38,39)/t22-,31-/m0/s1.

What are the key properties of cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid?

cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 566.10 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-1-[[6-[4-chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-(2-methylphenyl)pyridine-2-carbonyl]amino]-3-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 24810769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).