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

C26H24ClN3O5 — CID 163265021

IUPACmethyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3n(n2)/C(c2ccc(OC)c(OC)c2)=C\C=C/CC3)c(Cl)c1
InChIInChI=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-
InChIKeyXGHJLYYXJQANDX-ROZHWVMESA-N
MW493.95 g/mol
LogP4.98
Rot. Bonds6

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 Namemethyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
PubChem CID163265021
Molecular FormulaC26H24ClN3O5
Molecular Weight493.95 g/mol
Exact Mass493.14
IUPAC Namemethyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3n(n2)/C(c2ccc(OC)c(OC)c2)=C\C=C/CC3)c(Cl)c1
InChIInChI=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-
InChIKeyXGHJLYYXJQANDX-ROZHWVMESA-N
XLogP4.98
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.95
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
CID 163265009
[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
CID 167035488
[1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindol-5-yl]-morpholin-4-ylmethanone
CID 167035611
2-[(3R,7S)-1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-3,7-dimethylazepan-4-yl]-1-phenylethanone
CID 167035466
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
methyl 4-[(5-chloropyridine-2-carbonyl)amino]-3-fluorobenzoate
CID 122140941
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
N-(4-amino-2-chlorophenyl)-3-fluoro-4-methoxybenzamide
CID 62918843
methyl 4-[(3,5-dichlorobenzoyl)amino]-3-methylbenzoate
CID 35248663
methyl 4-[(4-bromo-2-chlorophenyl)carbamoyl]benzoate
CID 26239580

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).