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

C35H39N5O6S — CID 110209749

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

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide (PubChem CID 110209749) has the molecular formula C35H39N5O6S and a molecular weight of 657.79 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-(4-pyridin-2-yl-1,3-thiazol-2-yl)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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide
• PubChem CID: 110209749
• Molecular Formula: C35H39N5O6S
• Molecular Weight: 657.79 g/mol
• Exact Mass: 657.26
• IUPAC Name: 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(-c4ccccn4)cs3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C35H39N5O6S/c1-21(41)38-25-14-12-22-18-30(44-2)33(45-3)34(46-4)32(22)23-13-15-27(29(42)19-24(23)25)37-16-8-5-6-11-31(43)40-35-39-28(20-47-35)26-10-7-9-17-36-26/h7,9-10,13,15,17-20,25H,5-6,8,11-12,14,16H2,1-4H3,(H,37,42)(H,38,41)(H,39,40,43)
• InChIKey: STJZGZLMQQHTDA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 140.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.79
LogP ≤ 5	5.99
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-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide (CID 110209749) is 6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)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-(4-pyridin-2-yl-1,3-thiazol-2-yl)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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc(-c4ccccn4)cs3)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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide?

The InChIKey is STJZGZLMQQHTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6S/c1-21(41)38-25-14-12-22-18-30(44-2)33(45-3)34(46-4)32(22)23-13-15-27(29(42)19-24(23)25)37-16-8-5-6-11-31(43)40-35-39-28(20-47-35)26-10-7-9-17-36-26/h7,9-10,13,15,17-20,25H,5-6,8,11-12,14,16H2,1-4H3,(H,37,42)(H,38,41)(H,39,40,43).

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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide?

6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide has a molecular weight of 657.79 g/mol, XLogP of 5.99, 13 rotatable bonds, 3 hydrogen bond donors, and 10 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-(4-pyridin-2-yl-1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 110209749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).