6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide

C35H41N5O6 — CID 124860283

About 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide (PubChem CID 124860283) has the molecular formula C35H41N5O6 and a molecular weight of 627.74 g/mol. Its IUPAC name is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide
• PubChem CID: 124860283
• Molecular Formula: C35H41N5O6
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc4c(c3)ncn4C)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C35H41N5O6/c1-21(41)38-26-13-10-22-17-31(44-3)34(45-4)35(46-5)33(22)24-12-14-27(30(42)19-25(24)26)36-16-8-6-7-9-32(43)39-23-11-15-29-28(18-23)37-20-40(29)2/h11-12,14-15,17-20,26H,6-10,13,16H2,1-5H3,(H,36,42)(H,38,41)(H,39,43)/t26-/m1/s1
• InChIKey: AVZPUZCVMCGHNX-AREMUKBSSA-N
• XLogP: 5.36
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide?

The IUPAC name of 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide (CID 124860283) is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide.

What is the SMILES notation for 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide?

The canonical SMILES for 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc4c(c3)ncn4C)c(=O)cc1[C@H](NC(C)=O)CC2.

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

The InChIKey is AVZPUZCVMCGHNX-AREMUKBSSA-N. The full InChI is InChI=1S/C35H41N5O6/c1-21(41)38-26-13-10-22-17-31(44-3)34(45-4)35(46-5)33(22)24-12-14-27(30(42)19-25(24)26)36-16-8-6-7-9-32(43)39-23-11-15-29-28(18-23)37-20-40(29)2/h11-12,14-15,17-20,26H,6-10,13,16H2,1-5H3,(H,36,42)(H,38,41)(H,39,43)/t26-/m1/s1.

What are the key properties of 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide?

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide has a molecular weight of 627.74 g/mol, XLogP of 5.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1-methylbenzimidazol-5-yl)hexanamide is sourced from PubChem (CID 124860283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).