N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide

C35H39N5O4 — CID 4003160

About N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide (PubChem CID 4003160) has the molecular formula C35H39N5O4 and a molecular weight of 593.73 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 4003160
• Molecular Formula: C35H39N5O4
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.30
• IUPAC Name: N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2C(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C35H39N5O4/c1-43-33-12-5-4-11-32(33)40-19-17-39(18-20-40)31-14-13-27(25-30(31)34(41)36-15-16-38-21-23-44-24-22-38)37-35(42)29-10-6-8-26-7-2-3-9-28(26)29/h2-14,25H,15-24H2,1H3,(H,36,41)(H,37,42)
• InChIKey: SKLCNOPYPJPJBI-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide (CID 4003160) is N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide is COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc4ccccc34)cc2C(=O)NCCN2CCOCC2)CC1.

What is the InChIKey of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is SKLCNOPYPJPJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O4/c1-43-33-12-5-4-11-32(33)40-19-17-39(18-20-40)31-14-13-27(25-30(31)34(41)36-15-16-38-21-23-44-24-22-38)37-35(42)29-10-6-8-26-7-2-3-9-28(26)29/h2-14,25H,15-24H2,1H3,(H,36,41)(H,37,42).

What are the key properties of N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide?

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 593.73 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylcarbamoyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 4003160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).