6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide

C29H36N6O6 — CID 122714934

About 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide (PubChem CID 122714934) has the molecular formula C29H36N6O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide
• PubChem CID: 122714934
• Molecular Formula: C29H36N6O6
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.27
• IUPAC Name: 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ncn[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C29H36N6O6/c1-17(36)33-21-11-9-18-14-24(39-2)27(40-3)28(41-4)26(18)19-10-12-22(23(37)15-20(19)21)30-13-7-5-6-8-25(38)34-29-31-16-32-35-29/h10,12,14-16,21H,5-9,11,13H2,1-4H3,(H,30,37)(H,33,36)(H2,31,32,34,35,38)/t21-/m0/s1
• InChIKey: MJVYXEJQOFJOON-NRFANRHFSA-N
• XLogP: 3.59
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
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-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide?

The IUPAC name of 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide (CID 122714934) is 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide.

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

The canonical SMILES for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ncn[nH]3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is MJVYXEJQOFJOON-NRFANRHFSA-N. The full InChI is InChI=1S/C29H36N6O6/c1-17(36)33-21-11-9-18-14-24(39-2)27(40-3)28(41-4)26(18)19-10-12-22(23(37)15-20(19)21)30-13-7-5-6-8-25(38)34-29-31-16-32-35-29/h10,12,14-16,21H,5-9,11,13H2,1-4H3,(H,30,37)(H,33,36)(H2,31,32,34,35,38)/t21-/m0/s1.

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

6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide has a molecular weight of 564.64 g/mol, XLogP of 3.59, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(1H-1,2,4-triazol-5-yl)hexanamide is sourced from PubChem (CID 122714934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).