[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

C27H32N4O6 — CID 167035488

IUPAC[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)NC4CCN(C(=O)COC(C)=O)CC4)nn32)cc1OC
InChIInChI=1S/C27H32N4O6/c1-18(32)37-17-26(33)30-13-11-20(12-14-30)28-27(34)22-16-21-7-5-4-6-8-23(31(21)29-22)19-9-10-24(35-2)25(15-19)36-3/h4,6,8-10,15-16,20H,5,7,11-14,17H2,1-3H3,(H,28,34)/b6-4-,23-8-
InChIKeyCVXSVBGPKOMLNK-QLJFPTHFSA-N
MW508.58 g/mol
LogP2.58
Rot. Bonds7

About [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 167035488) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID167035488
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCOc1ccc(/C2=C/C=C\CCc3cc(C(=O)NC4CCN(C(=O)COC(C)=O)CC4)nn32)cc1OC
InChIInChI=1S/C27H32N4O6/c1-18(32)37-17-26(33)30-13-11-20(12-14-30)28-27(34)22-16-21-7-5-4-6-8-23(31(21)29-22)19-9-10-24(35-2)25(15-19)36-3/h4,6,8-10,15-16,20H,5,7,11-14,17H2,1-3H3,(H,28,34)/b6-4-,23-8-
InChIKeyCVXSVBGPKOMLNK-QLJFPTHFSA-N
XLogP2.58
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

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-dihydroindole-6-carboxylic acid
CID 163265009
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
[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
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 108555048
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557870
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
3,4,5-trimethoxy-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108549305
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043589
3,4,5-trimethoxy-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108549301
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549245

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [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) is [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is COc1ccc(/C2=C/C=C\CCc3cc(C(=O)NC4CCN(C(=O)COC(C)=O)CC4)nn32)cc1OC.
What is the InChIKey of [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is CVXSVBGPKOMLNK-QLJFPTHFSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-18(32)37-17-26(33)30-13-11-20(12-14-30)28-27(34)22-16-21-7-5-4-6-8-23(31(21)29-22)19-9-10-24(35-2)25(15-19)36-3/h4,6,8-10,15-16,20H,5,7,11-14,17H2,1-3H3,(H,28,34)/b6-4-,23-8-.
What are the key properties of [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
[2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 508.58 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(6Z,8Z)-9-(3,4-dimethoxyphenyl)-4,5-dihydropyrazolo[1,5-a]azocine-2-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 167035488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).