N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide

C31H32ClN3O3 — CID 5277712

About N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide (PubChem CID 5277712) has the molecular formula C31H32ClN3O3 and a molecular weight of 530.07 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
• PubChem CID: 5277712
• Molecular Formula: C31H32ClN3O3
• Molecular Weight: 530.07 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide
• SMILES: CC(C)c1ccc(-n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)ccc32)cc1
• InChI: InChI=1S/C31H32ClN3O3/c1-21(2)24-6-10-26(11-7-24)35-20-28(31(37)33-18-22-3-8-25(32)9-4-22)30(36)27-17-23(5-12-29(27)35)19-34-13-15-38-16-14-34/h3-12,17,20-21H,13-16,18-19H2,1-2H3,(H,33,37)
• InChIKey: ONXMWOYNKLLOQY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.07
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide (CID 5277712) is N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide is CC(C)c1ccc(-n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cc(CN4CCOCC4)ccc32)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide?

The InChIKey is ONXMWOYNKLLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O3/c1-21(2)24-6-10-26(11-7-24)35-20-28(31(37)33-18-22-3-8-25(32)9-4-22)30(36)27-17-23(5-12-29(27)35)19-34-13-15-38-16-14-34/h3-12,17,20-21H,13-16,18-19H2,1-2H3,(H,33,37).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide has a molecular weight of 530.07 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-4-oxo-1-(4-propan-2-ylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 5277712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).