N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

C29H27N3O6 — CID 4117943

About N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide

N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (PubChem CID 4117943) has the molecular formula C29H27N3O6 and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
• PubChem CID: 4117943
• Molecular Formula: C29H27N3O6
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide
• SMILES: COc1ccccc1N1CCN(C(=O)C(CO)NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1
• InChI: InChI=1S/C29H27N3O6/c1-38-25-9-5-4-8-24(25)31-12-14-32(15-13-31)29(37)23(17-33)30-28(36)18-10-11-21-22(16-18)27(35)20-7-3-2-6-19(20)26(21)34/h2-11,16,23,33H,12-15,17H2,1H3,(H,30,36)
• InChIKey: VQHCSVRIBUMIBC-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?

The IUPAC name of N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide (CID 4117943) is N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide.

What is the SMILES notation for N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?

The canonical SMILES for N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is COc1ccccc1N1CCN(C(=O)C(CO)NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1.

What is the InChIKey of N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?

The InChIKey is VQHCSVRIBUMIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O6/c1-38-25-9-5-4-8-24(25)31-12-14-32(15-13-31)29(37)23(17-33)30-28(36)18-10-11-21-22(16-18)27(35)20-7-3-2-6-19(20)26(21)34/h2-11,16,23,33H,12-15,17H2,1H3,(H,30,36).

What are the key properties of N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide?

N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-9,10-dioxoanthracene-2-carboxamide is sourced from PubChem (CID 4117943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).