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

C34H40N6O6 — CID 124864682

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

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide (PubChem CID 124864682) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 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-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide
• PubChem CID: 124864682
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nnc4ccccn34)c(=O)cc1[C@H](NC(C)=O)CC2
• InChI: InChI=1S/C34H40N6O6/c1-21(41)37-25-14-12-22-18-28(44-2)33(45-3)34(46-4)32(22)23-13-15-26(27(42)19-24(23)25)35-16-8-5-6-11-31(43)36-20-30-39-38-29-10-7-9-17-40(29)30/h7,9-10,13,15,17-19,25H,5-6,8,11-12,14,16,20H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)/t25-/m1/s1
• InChIKey: ZNUCLFJSFLHNEP-RUZDIDTESA-N
• XLogP: 4.19
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
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 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide (CID 124864682) is 6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nnc4ccccn34)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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide?

The InChIKey is ZNUCLFJSFLHNEP-RUZDIDTESA-N. The full InChI is InChI=1S/C34H40N6O6/c1-21(41)37-25-14-12-22-18-28(44-2)33(45-3)34(46-4)32(22)23-13-15-26(27(42)19-24(23)25)35-16-8-5-6-11-31(43)36-20-30-39-38-29-10-7-9-17-40(29)30/h7,9-10,13,15,17-19,25H,5-6,8,11-12,14,16,20H2,1-4H3,(H,35,42)(H,36,43)(H,37,41)/t25-/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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide?

6-[[(7R)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide has a molecular weight of 628.73 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)hexanamide is sourced from PubChem (CID 124864682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).