N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide

C30H30ClN3O3 — CID 18418913

About N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide (PubChem CID 18418913) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide
• PubChem CID: 18418913
• Molecular Formula: C30H30ClN3O3
• Molecular Weight: 516.04 g/mol
• Exact Mass: 515.20
• IUPAC Name: N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide
• SMILES: CC(c1ccccc1)c1cc(CC2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)n[nH]c12
• InChI: InChI=1S/C30H30ClN3O3/c1-19(23-5-3-2-4-6-23)25-16-22(15-20-11-13-37-14-12-20)17-26-27(25)33-34-28(29(26)35)30(36)32-18-21-7-9-24(31)10-8-21/h2-10,16-17,19-20H,11-15,18H2,1H3,(H,32,36)(H,33,35)
• InChIKey: QHMYHAVPQWAAIQ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.04
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide?

The IUPAC name of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide (CID 18418913) is N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide is CC(c1ccccc1)c1cc(CC2CCOCC2)cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)n[nH]c12.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide?

The InChIKey is QHMYHAVPQWAAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-19(23-5-3-2-4-6-23)25-16-22(15-20-11-13-37-14-12-20)17-26-27(25)33-34-28(29(26)35)30(36)32-18-21-7-9-24(31)10-8-21/h2-10,16-17,19-20H,11-15,18H2,1H3,(H,32,36)(H,33,35).

What are the key properties of N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide?

N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide has a molecular weight of 516.04 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-6-(oxan-4-ylmethyl)-4-oxo-8-(1-phenylethyl)-1H-cinnoline-3-carboxamide is sourced from PubChem (CID 18418913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).