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

C37H46N4O6 — CID 162862275

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

N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 162862275) has the molecular formula C37H46N4O6 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 162862275
• Molecular Formula: C37H46N4O6
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.34
• IUPAC Name: N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C37H46N4O6/c1-25(42)39-30-16-14-26-23-33(45-2)36(46-3)37(47-4)35(26)28-15-17-31(32(43)24-29(28)30)38-18-10-6-9-13-34(44)41-21-19-40(20-22-41)27-11-7-5-8-12-27/h5,7-8,11-12,15,17,23-24,30H,6,9-10,13-14,16,18-22H2,1-4H3,(H,38,43)(H,39,42)
• InChIKey: QODLLHDRSCLSBD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	5.18
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-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide?

The IUPAC name of N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 162862275) is N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide.

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

The canonical SMILES for N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCN(c4ccccc4)CC3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is QODLLHDRSCLSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O6/c1-25(42)39-30-16-14-26-23-33(45-2)36(46-3)37(47-4)35(26)28-15-17-31(32(43)24-29(28)30)38-18-10-6-9-13-34(44)41-21-19-40(20-22-41)27-11-7-5-8-12-27/h5,7-8,11-12,15,17,23-24,30H,6,9-10,13-14,16,18-22H2,1-4H3,(H,38,43)(H,39,42).

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

N-[1,2,3-trimethoxy-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 642.80 g/mol, XLogP of 5.18, 12 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-9-oxo-10-[[6-oxo-6-(4-phenylpiperazin-1-yl)hexyl]amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 162862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).