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

C39H48N6O6 — CID 110209884

About N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (PubChem CID 110209884) has the molecular formula C39H48N6O6 and a molecular weight of 696.85 g/mol. Its IUPAC name is N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
• PubChem CID: 110209884
• Molecular Formula: C39H48N6O6
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.36
• IUPAC Name: N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-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(c4nc5ccccc5n4C)CC3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C39H48N6O6/c1-25(46)41-29-16-14-26-23-34(49-3)37(50-4)38(51-5)36(26)27-15-17-31(33(47)24-28(27)29)40-18-10-6-7-13-35(48)44-19-21-45(22-20-44)39-42-30-11-8-9-12-32(30)43(39)2/h8-9,11-12,15,17,23-24,29H,6-7,10,13-14,16,18-22H2,1-5H3,(H,40,47)(H,41,46)
• InChIKey: YVRDFDDUEZVNMT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide (CID 110209884) is N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-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(c4nc5ccccc5n4C)CC3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is YVRDFDDUEZVNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O6/c1-25(46)41-29-16-14-26-23-34(49-3)37(50-4)38(51-5)36(26)27-15-17-31(33(47)24-28(27)29)40-18-10-6-7-13-35(48)44-19-21-45(22-20-44)39-42-30-11-8-9-12-32(30)43(39)2/h8-9,11-12,15,17,23-24,29H,6-7,10,13-14,16,18-22H2,1-5H3,(H,40,47)(H,41,46).

What are the key properties of N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-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-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide has a molecular weight of 696.85 g/mol, XLogP of 5.07, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2,3-trimethoxy-10-[[6-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]-6-oxohexyl]amino]-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide is sourced from PubChem (CID 110209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).