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

C33H40N4O6 — CID 124861009

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

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)hexanamide (PubChem CID 124861009) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)hexanamide
• PubChem CID: 124861009
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccccn3)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C33H40N4O6/c1-21(38)37-26-14-12-22-18-29(41-2)32(42-3)33(43-4)31(22)24-13-15-27(28(39)19-25(24)26)35-17-8-5-6-11-30(40)36-20-23-10-7-9-16-34-23/h7,9-10,13,15-16,18-19,26H,5-6,8,11-12,14,17,20H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)/t26-/m1/s1
• InChIKey: FRUFFSVEDLVYLY-AREMUKBSSA-N
• XLogP: 4.55
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
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 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)hexanamide (CID 124861009) is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3ccccn3)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-(pyridin-2-ylmethyl)hexanamide?

The InChIKey is FRUFFSVEDLVYLY-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-21(38)37-26-14-12-22-18-29(41-2)32(42-3)33(43-4)31(22)24-13-15-27(28(39)19-25(24)26)35-17-8-5-6-11-30(40)36-20-23-10-7-9-16-34-23/h7,9-10,13,15-16,18-19,26H,5-6,8,11-12,14,17,20H2,1-4H3,(H,35,39)(H,36,40)(H,37,38)/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-(pyridin-2-ylmethyl)hexanamide?

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(pyridin-2-ylmethyl)hexanamide has a molecular weight of 588.71 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-(pyridin-2-ylmethyl)hexanamide is sourced from PubChem (CID 124861009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).