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

C30H40N4O6 — CID 163086716

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

N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 163086716) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 163086716
• Molecular Formula: C30H40N4O6
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCN(C)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C30H40N4O6/c1-19(35)32-23-10-8-20-17-26(38-3)29(39-4)30(40-5)28(20)21-9-11-24(25(36)18-22(21)23)31-12-6-7-27(37)34-15-13-33(2)14-16-34/h9,11,17-18,23H,6-8,10,12-16H2,1-5H3,(H,31,36)(H,32,35)
• InChIKey: QNARQEBFLUQDGZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	2.83
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-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 163086716) is N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]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-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

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

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

The InChIKey is QNARQEBFLUQDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-19(35)32-23-10-8-20-17-26(38-3)29(39-4)30(40-5)28(20)21-9-11-24(25(36)18-22(21)23)31-12-6-7-27(37)34-15-13-33(2)14-16-34/h9,11,17-18,23H,6-8,10,12-16H2,1-5H3,(H,31,36)(H,32,35).

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

N-[1,2,3-trimethoxy-10-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 552.67 g/mol, XLogP of 2.83, 9 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-[[4-(4-methylpiperazin-1-yl)-4-oxobutyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 163086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).