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

C36H44N6O6S — CID 163100843

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (PubChem CID 163100843) has the molecular formula C36H44N6O6S and a molecular weight of 688.85 g/mol. Its IUPAC name is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.

Molecular Properties

• Compound Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
• PubChem CID: 163100843
• Molecular Formula: C36H44N6O6S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.30
• IUPAC Name: 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NC(CCSC)c3nnc4ccccn34)C(C)C)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C36H44N6O6S/c1-20(2)32(36(45)39-27(15-17-49-7)35-41-40-30-10-8-9-16-42(30)35)38-26-14-12-23-24(19-28(26)44)25(37-21(3)43)13-11-22-18-29(46-4)33(47-5)34(48-6)31(22)23/h8-10,12,14,16,18-20,25,27,32H,11,13,15,17H2,1-7H3,(H,37,43)(H,38,44)(H,39,45)
• InChIKey: MUVPNHVIOLYROY-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 145.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide (CID 163100843) is 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide.

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

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

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

The InChIKey is MUVPNHVIOLYROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6S/c1-20(2)32(36(45)39-27(15-17-49-7)35-41-40-30-10-8-9-16-42(30)35)38-26-14-12-23-24(19-28(26)44)25(37-21(3)43)13-11-22-18-29(46-4)33(47-5)34(48-6)31(22)23/h8-10,12,14,16,18-20,25,27,32H,11,13,15,17H2,1-7H3,(H,37,43)(H,38,44)(H,39,45).

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

2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide has a molecular weight of 688.85 g/mol, XLogP of 4.95, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]butanamide is sourced from PubChem (CID 163100843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).