N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

C32H44N4O6 — CID 162994540

About N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 162994540) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 162994540
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(C)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C32H44N4O6/c1-21(37)34-25-12-10-22-19-28(40-3)31(41-4)32(42-5)30(22)23-11-13-26(27(38)20-24(23)25)33-14-8-6-7-9-29(39)36-17-15-35(2)16-18-36/h11,13,19-20,25H,6-10,12,14-18H2,1-5H3,(H,33,38)(H,34,37)
• InChIKey: OTOFQCBNBLRFSG-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 162994540) is N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

What is the SMILES notation for N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The canonical SMILES for N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(C)CC3)c(=O)cc1C(NC(C)=O)CC2.

What is the InChIKey of N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The InChIKey is OTOFQCBNBLRFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-21(37)34-25-12-10-22-19-28(40-3)31(41-4)32(42-5)30(22)23-11-13-26(27(38)20-24(23)25)33-14-8-6-7-9-29(39)36-17-15-35(2)16-18-36/h11,13,19-20,25H,6-10,12,14-18H2,1-5H3,(H,33,38)(H,34,37).

What are the key properties of N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 580.73 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2,3-trimethoxy-10-[[6-(4-methylpiperazin-1-yl)-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 162994540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).