6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

C33H38N4O4 — CID 19972731

About 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (PubChem CID 19972731) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

Molecular Properties

• Compound Name: 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• PubChem CID: 19972731
• Molecular Formula: C33H38N4O4
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.29
• IUPAC Name: 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
• SMILES: COc1ccccc1N1CCN(CCCNC(=O)c2cc(N(C)C)cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
• InChI: InChI=1S/C33H38N4O4/c1-23-30(38)26-21-25(35(2)3)22-27(32(26)41-31(23)24-11-6-5-7-12-24)33(39)34-15-10-16-36-17-19-37(20-18-36)28-13-8-9-14-29(28)40-4/h5-9,11-14,21-22H,10,15-20H2,1-4H3,(H,34,39)
• InChIKey: VTTFQDRNGLRVKA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The IUPAC name of 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide (CID 19972731) is 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide.

What is the SMILES notation for 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The canonical SMILES for 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is COc1ccccc1N1CCN(CCCNC(=O)c2cc(N(C)C)cc3c(=O)c(C)c(-c4ccccc4)oc23)CC1.

What is the InChIKey of 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

The InChIKey is VTTFQDRNGLRVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-23-30(38)26-21-25(35(2)3)22-27(32(26)41-31(23)24-11-6-5-7-12-24)33(39)34-15-10-16-36-17-19-37(20-18-36)28-13-8-9-14-29(28)40-4/h5-9,11-14,21-22H,10,15-20H2,1-4H3,(H,34,39).

What are the key properties of 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide?

6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide is sourced from PubChem (CID 19972731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).