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

C37H46N6O6S — CID 163088106

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

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide (PubChem CID 163088106) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide
• PubChem CID: 163088106
• Molecular Formula: C37H46N6O6S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.32
• IUPAC Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC(CCSC)c3nnc4ccccn34)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C37H46N6O6S/c1-23(44)39-27-15-13-24-21-31(47-2)35(48-3)36(49-4)34(24)25-14-16-28(30(45)22-26(25)27)38-18-9-6-7-12-33(46)40-29(17-20-50-5)37-42-41-32-11-8-10-19-43(32)37/h8,10-11,14,16,19,21-22,27,29H,6-7,9,12-13,15,17-18,20H2,1-5H3,(H,38,45)(H,39,44)(H,40,46)
• InChIKey: IYMQBSYORMJKKK-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide?

The IUPAC name of 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide (CID 163088106) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide.

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

The canonical SMILES for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NC(CCSC)c3nnc4ccccn34)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is IYMQBSYORMJKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O6S/c1-23(44)39-27-15-13-24-21-31(47-2)35(48-3)36(49-4)34(24)25-14-16-28(30(45)22-26(25)27)38-18-9-6-7-12-33(46)40-29(17-20-50-5)37-42-41-32-11-8-10-19-43(32)37/h8,10-11,14,16,19,21-22,27,29H,6-7,9,12-13,15,17-18,20H2,1-5H3,(H,38,45)(H,39,44)(H,40,46).

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

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide has a molecular weight of 702.88 g/mol, XLogP of 5.49, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]hexanamide is sourced from PubChem (CID 163088106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).