N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide

C36H30ClN3O2 — CID 42657599

About N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide (PubChem CID 42657599) has the molecular formula C36H30ClN3O2 and a molecular weight of 572.11 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide
• PubChem CID: 42657599
• Molecular Formula: C36H30ClN3O2
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.20
• IUPAC Name: N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide
• SMILES: Cc1c(Cl)cccc1-n1c(C(C)N(CCc2ccccc2)C(=O)c2ccc3ccccc3c2)nc2ccccc2c1=O
• InChI: InChI=1S/C36H30ClN3O2/c1-24-31(37)16-10-18-33(24)40-34(38-32-17-9-8-15-30(32)36(40)42)25(2)39(22-21-26-11-4-3-5-12-26)35(41)29-20-19-27-13-6-7-14-28(27)23-29/h3-20,23,25H,21-22H2,1-2H3
• InChIKey: PWCMPOGESMKKDX-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide?

The IUPAC name of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide (CID 42657599) is N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide.

What is the SMILES notation for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide?

The canonical SMILES for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide is Cc1c(Cl)cccc1-n1c(C(C)N(CCc2ccccc2)C(=O)c2ccc3ccccc3c2)nc2ccccc2c1=O.

What is the InChIKey of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide?

The InChIKey is PWCMPOGESMKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN3O2/c1-24-31(37)16-10-18-33(24)40-34(38-32-17-9-8-15-30(32)36(40)42)25(2)39(22-21-26-11-4-3-5-12-26)35(41)29-20-19-27-13-6-7-14-28(27)23-29/h3-20,23,25H,21-22H2,1-2H3.

What are the key properties of N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide?

N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide has a molecular weight of 572.11 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)naphthalene-2-carboxamide is sourced from PubChem (CID 42657599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).