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

C34H39N3O4 — CID 167035466

IUPAC2-[(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
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4C[C@H](C)C(CC(=O)c5ccccc5)CC[C@@H]4C)nn32)cc1OC
InChIInChI=1S/C34H39N3O4/c1-23-22-36(24(2)15-16-26(23)19-31(38)25-11-7-5-8-12-25)34(39)29-21-28-13-9-6-10-14-30(37(28)35-29)27-17-18-32(40-3)33(20-27)41-4/h5-8,10-12,14,17-18,20-21,23-24,26H,9,13,15-16,19,22H2,1-4H3/b10-6-,30-14-/t23-,24-,26?/m0/s1
InChIKeyUVZZNBUPJGQREB-BLXJHXKQSA-N
MW553.70 g/mol
LogP6.44
Rot. Bonds7

About 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

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 (PubChem CID 167035466) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167035466
Molecular FormulaC34H39N3O4
Molecular Weight553.70 g/mol
Exact Mass553.29
IUPAC Name2-[(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
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4C[C@H](C)C(CC(=O)c5ccccc5)CC[C@@H]4C)nn32)cc1OC
InChIInChI=1S/C34H39N3O4/c1-23-22-36(24(2)15-16-26(23)19-31(38)25-11-7-5-8-12-25)34(39)29-21-28-13-9-6-10-14-30(37(28)35-29)27-17-18-32(40-3)33(20-27)41-4/h5-8,10-12,14,17-18,20-21,23-24,26H,9,13,15-16,19,22H2,1-4H3/b10-6-,30-14-/t23-,24-,26?/m0/s1
InChIKeyUVZZNBUPJGQREB-BLXJHXKQSA-N
XLogP6.44
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 3-chloro-4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]benzoate
CID 163265021
[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
[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400943
1-[4-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 159726527
(3,4-dimethoxyphenyl)-(7-phenyl-2,3-dihydroazepin-1-yl)methanone
CID 132553693
[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,6-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400882
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-4-phenylbutane-1,4-dione
CID 146948181
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone
CID 167400850
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
CID 82567876

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C2=C/C=C\CCc3cc(C(=O)N4C[C@H](C)C(CC(=O)c5ccccc5)CC[C@@H]4C)nn32)cc1OC.
What is the InChIKey of 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?
The InChIKey is UVZZNBUPJGQREB-BLXJHXKQSA-N. The full InChI is InChI=1S/C34H39N3O4/c1-23-22-36(24(2)15-16-26(23)19-31(38)25-11-7-5-8-12-25)34(39)29-21-28-13-9-6-10-14-30(37(28)35-29)27-17-18-32(40-3)33(20-27)41-4/h5-8,10-12,14,17-18,20-21,23-24,26H,9,13,15-16,19,22H2,1-4H3/b10-6-,30-14-/t23-,24-,26?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 553.70 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167035466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).