Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate

C₂₆H₂₄ClN₃O₅ — CID 163265021

About Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate

Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate (PubChem CID 163265021) has the molecular formula C₂₆H₂₄ClN₃O₅ and a molecular weight of 493.95 g/mol. Its IUPAC name is methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
• PubChem CID: 163265021
• Molecular Formula: C₂₆H₂₄ClN₃O₅
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.14
• IUPAC Name: methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2cc3n(n2)/C(c2ccc(OC)c(OC)c2)=C\C=C/CC3)c(Cl)c1
• InChI: InChI=1S/C26H24ClN3O5/c1-33-23-12-10-16(14-24(23)34-2)22-8-6-4-5-7-18-15-21(29-30(18)22)25(31)28-20-11-9-17(13-19(20)27)26(32)35-3/h4,6,8-15H,5,7H2,1-3H3,(H,28,31)/b6-4-,22-8-
• InChIKey: XGHJLYYXJQANDX-ROZHWVMESA-N
• XLogP: 4.98
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate?

The IUPAC name of Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate (CID 163265021) is methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate.

What is the SMILES notation for Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate?

The canonical SMILES for Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3n(n2)/C(c2ccc(OC)c(OC)c2)=C\C=C/CC3)c(Cl)c1.

What is the InChIKey of Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate?

The InChIKey is XGHJLYYXJQANDX-ROZHWVMESA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-33-23-12-10-16(14-24(23)34-2)22-8-6-4-5-7-18-15-21(29-30(18)22)25(31)28-20-11-9-17(13-19(20)27)26(32)35-3/h4,6,8-15H,5,7H2,1-3H3,(H,28,31)/b6-4-,22-8-.

What are the key properties of Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate?

Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate has a molecular weight of 493.95 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 163265021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163265021 — identifiers, structure, computed properties (public domain)

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