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

C32H41N5O6 — CID 124862796

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

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)hexanamide (PubChem CID 124862796) has the molecular formula C32H41N5O6 and a molecular weight of 591.71 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-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-yl)hexanamide
• PubChem CID: 124862796
• Molecular Formula: C32H41N5O6
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.31
• IUPAC Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cc(C)n(C)n3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C32H41N5O6/c1-19-16-28(36-37(19)3)35-29(40)10-8-7-9-15-33-25-14-12-22-23(18-26(25)39)24(34-20(2)38)13-11-21-17-27(41-4)31(42-5)32(43-6)30(21)22/h12,14,16-18,24H,7-11,13,15H2,1-6H3,(H,33,39)(H,34,38)(H,35,36,40)/t24-/m1/s1
• InChIKey: OQELXRYZYAFYOX-XMMPIXPASA-N
• XLogP: 4.52
• TPSA: 132.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	4.52
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-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-yl)hexanamide (CID 124862796) is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-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-(1,5-dimethylpyrazol-3-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3cc(C)n(C)n3)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-(1,5-dimethylpyrazol-3-yl)hexanamide?

The InChIKey is OQELXRYZYAFYOX-XMMPIXPASA-N. The full InChI is InChI=1S/C32H41N5O6/c1-19-16-28(36-37(19)3)35-29(40)10-8-7-9-15-33-25-14-12-22-23(18-26(25)39)24(34-20(2)38)13-11-21-17-27(41-4)31(42-5)32(43-6)30(21)22/h12,14,16-18,24H,7-11,13,15H2,1-6H3,(H,33,39)(H,34,38)(H,35,36,40)/t24-/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-(1,5-dimethylpyrazol-3-yl)hexanamide?

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1,5-dimethylpyrazol-3-yl)hexanamide has a molecular weight of 591.71 g/mol, XLogP of 4.52, 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-(1,5-dimethylpyrazol-3-yl)hexanamide is sourced from PubChem (CID 124862796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).