(3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide

C25H28Cl2N4O — CID 100777789

About (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide

(3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide (PubChem CID 100777789) has the molecular formula C25H28Cl2N4O and a molecular weight of 471.43 g/mol. Its IUPAC name is (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
• PubChem CID: 100777789
• Molecular Formula: C25H28Cl2N4O
• Molecular Weight: 471.43 g/mol
• Exact Mass: 470.16
• IUPAC Name: (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide
• SMILES: O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C25H28Cl2N4O/c26-20-6-4-18(5-7-20)16-31-14-1-3-19(17-31)25(32)30-12-2-11-28-23-10-13-29-24-15-21(27)8-9-22(23)24/h4-10,13,15,19H,1-3,11-12,14,16-17H2,(H,28,29)(H,30,32)/t19-/m1/s1
• InChIKey: BPQFDDWOHNRUGN-LJQANCHMSA-N
• XLogP: 5.37
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide (CID 100777789) is (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide is O=C(NCCCNc1ccnc2cc(Cl)ccc12)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1.

What is the InChIKey of (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

The InChIKey is BPQFDDWOHNRUGN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28Cl2N4O/c26-20-6-4-18(5-7-20)16-31-14-1-3-19(17-31)25(32)30-12-2-11-28-23-10-13-29-24-15-21(27)8-9-22(23)24/h4-10,13,15,19H,1-3,11-12,14,16-17H2,(H,28,29)(H,30,32)/t19-/m1/s1.

What are the key properties of (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide?

(3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(4-chlorophenyl)methyl]-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 100777789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).