1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid

C27H25N3O5 — CID 163265009

IUPAC1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4CCc5ccc(C(=O)O)cc54)nn32)cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-24-11-10-18(15-25(24)35-2)22-7-5-3-4-6-20-16-21(28-30(20)22)26(31)29-13-12-17-8-9-19(27(32)33)14-23(17)29/h3,5,7-11,14-16H,4,6,12-13H2,1-2H3,(H,32,33)/b5-3-,22-7-
InChIKeyPQFMDPOZDPUILR-NSVJRMRSSA-N
MW471.51 g/mol
LogP4.19
Rot. Bonds5

About 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid

1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid (PubChem CID 163265009) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
PubChem CID163265009
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4CCc5ccc(C(=O)O)cc54)nn32)cc1OC
InChIInChI=1S/C27H25N3O5/c1-34-24-11-10-18(15-25(24)35-2)22-7-5-3-4-6-20-16-21(28-30(20)22)26(31)29-13-12-17-8-9-19(27(32)33)14-23(17)29/h3,5,7-11,14-16H,4,6,12-13H2,1-2H3,(H,32,33)/b5-3-,22-7-
InChIKeyPQFMDPOZDPUILR-NSVJRMRSSA-N
XLogP4.19
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid 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-dihydroindol-5-yl]-morpholin-4-ylmethanone
CID 167035611
1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
CID 167400834
methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
CID 163265021
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
[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
(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
CID 132553693
1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
(3-bromo-4-methoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 675985
N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorobenzoyl)-2,3-dihydroindole-6-carboxamide
CID 53160371
3,4-dimethoxybenzoic acid;methanol
CID 144580050
2-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylic acid
CID 82566821
2-(3,4-dimethoxyphenyl)-N-[[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]methyl]acetamide
CID 53099252

Frequently Asked Questions

What is the IUPAC name of 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid (CID 163265009) is 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid is COc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4CCc5ccc(C(=O)O)cc54)nn32)cc1OC.
What is the InChIKey of 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is PQFMDPOZDPUILR-NSVJRMRSSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-34-24-11-10-18(15-25(24)35-2)22-7-5-3-4-6-20-16-21(28-30(20)22)26(31)29-13-12-17-8-9-19(27(32)33)14-23(17)29/h3,5,7-11,14-16H,4,6,12-13H2,1-2H3,(H,32,33)/b5-3-,22-7-.
What are the key properties of 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid?
1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 471.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 163265009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).