2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone

C28H35N3O3 — CID 46024083

IUPAC2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-25-12-10-23(11-13-25)27(32)30-18-16-29(17-19-30)26(22-7-3-4-8-22)28(33)31-15-14-21-6-2-5-9-24(21)20-31/h2,5-6,9-13,22,26H,3-4,7-8,14-20H2,1H3
InChIKeyAXIJAXFKMSCHMC-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.60
Rot. Bonds5

About 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone

2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 46024083) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
PubChem CID46024083
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(C(=O)N2CCN(C(C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)cc1
InChIInChI=1S/C28H35N3O3/c1-34-25-12-10-23(11-13-25)27(32)30-18-16-29(17-19-30)26(22-7-3-4-8-22)28(33)31-15-14-21-6-2-5-9-24(21)20-31/h2,5-6,9-13,22,26H,3-4,7-8,14-20H2,1H3
InChIKeyAXIJAXFKMSCHMC-UHFFFAOYSA-N
XLogP3.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 46024080
1-[4-[1-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 24719869
1-[4-[(1R)-1-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]propan-1-one
CID 93208504
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 38383791
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-methoxyphenyl)benzamide
CID 109047927
2-cyclopentyl-N-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 46027386
2-cyclopentyl-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 46152963
2-cyclopentyl-2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42842307
1-(4-acetylpiperazin-1-yl)-2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-cyclopentylethanone
CID 42842330
2-cyclopentyl-N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 42843651
(2R)-2-cyclopentyl-2-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 93208356
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone (CID 46024083) is 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone is COc1ccc(C(=O)N2CCN(C(C(=O)N3CCc4ccccc4C3)C3CCCC3)CC2)cc1.
What is the InChIKey of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is AXIJAXFKMSCHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-34-25-12-10-23(11-13-25)27(32)30-18-16-29(17-19-30)26(22-7-3-4-8-22)28(33)31-15-14-21-6-2-5-9-24(21)20-31/h2,5-6,9-13,22,26H,3-4,7-8,14-20H2,1H3.
What are the key properties of 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone?
2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 461.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 46024083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).