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

C33H37N7O6 — CID 163090256

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide (PubChem CID 163090256) has the molecular formula C33H37N7O6 and a molecular weight of 627.70 g/mol. Its IUPAC name is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide
• PubChem CID: 163090256
• Molecular Formula: C33H37N7O6
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.28
• IUPAC Name: 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1C(NC(C)=O)CC2
• InChI: InChI=1S/C33H37N7O6/c1-19(41)35-25-13-11-20-17-28(44-3)31(45-4)32(46-5)30(20)23-12-14-26(27(42)18-24(23)25)34-15-7-10-29(43)36-22-9-6-8-21(16-22)33-37-39-40(2)38-33/h6,8-9,12,14,16-18,25H,7,10-11,13,15H2,1-5H3,(H,34,42)(H,35,41)(H,36,43)
• InChIKey: LUPYEDBRDJKHAF-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 158.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	3.88
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 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide?

The IUPAC name of 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide (CID 163090256) is 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide.

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

The canonical SMILES for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(-c4nnn(C)n4)c3)c(=O)cc1C(NC(C)=O)CC2.

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

The InChIKey is LUPYEDBRDJKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O6/c1-19(41)35-25-13-11-20-17-28(44-3)31(45-4)32(46-5)30(20)23-12-14-26(27(42)18-24(23)25)34-15-7-10-29(43)36-22-9-6-8-21(16-22)33-37-39-40(2)38-33/h6,8-9,12,14,16-18,25H,7,10-11,13,15H2,1-5H3,(H,34,42)(H,35,41)(H,36,43).

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

4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide has a molecular weight of 627.70 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-N-[3-(2-methyltetrazol-5-yl)phenyl]butanamide is sourced from PubChem (CID 163090256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).