N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C32H30N2O7 — CID 53261368

About N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53261368) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• PubChem CID: 53261368
• Molecular Formula: C32H30N2O7
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.21
• IUPAC Name: N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C(C)=O)C5)c(C)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C32H30N2O7/c1-19-28(40-25-9-6-14-34(18-25)20(2)35)12-10-22-17-27(32(37)41-30(19)22)33-31(36)23-11-13-29(39-4)26(16-23)21-7-5-8-24(15-21)38-3/h5-13,15-17,25H,14,18H2,1-4H3,(H,33,36)
• InChIKey: JGWOPGFCABWZLM-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53261368) is N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5C=CCN(C(C)=O)C5)c(C)c4oc3=O)ccc2OC)c1.

What is the InChIKey of N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The InChIKey is JGWOPGFCABWZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-19-28(40-25-9-6-14-34(18-25)20(2)35)12-10-22-17-27(32(37)41-30(19)22)33-31(36)23-11-13-29(39-4)26(16-23)21-7-5-8-24(15-21)38-3/h5-13,15-17,25H,14,18H2,1-4H3,(H,33,36).

What are the key properties of N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 554.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53261368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).