1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione

C32H35N3O6 — CID 142137914

IUPAC1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCCC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C32H35N3O6/c1-40-26-20-24(21-27(41-2)30(26)37)29(36)32(39)35-15-9-14-25(35)31(38)34-18-16-33(17-19-34)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,20-21,25,28,37H,9,14-19H2,1-2H3
InChIKeyPNOGMXLAQURUSA-UHFFFAOYSA-N
MW557.65 g/mol
LogP3.52
Rot. Bonds8

About 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione

1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione (PubChem CID 142137914) has the molecular formula C32H35N3O6 and a molecular weight of 557.65 g/mol. Its IUPAC name is 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione
PubChem CID142137914
Molecular FormulaC32H35N3O6
Molecular Weight557.65 g/mol
Exact Mass557.25
IUPAC Name1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCCC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C32H35N3O6/c1-40-26-20-24(21-27(41-2)30(26)37)29(36)32(39)35-15-9-14-25(35)31(38)34-18-16-33(17-19-34)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,20-21,25,28,37H,9,14-19H2,1-2H3
InChIKeyPNOGMXLAQURUSA-UHFFFAOYSA-N
XLogP3.52
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[(2S)-1-benzylpyrrolidin-2-yl]methanone
CID 10225228
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128010
(4-benzhydrylpiperazin-1-yl)-[2-(3,4,5-trimethoxybenzoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanone
CID 10282312
(4-benzhydrylpiperazin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 112760338
(4-benzhydrylpiperazin-1-yl)-[(1S,2R)-2-(4,6-dimethoxypyrimidin-2-yl)cyclohexyl]methanone
CID 92510271
(3-phenoxyphenyl)methyl 1-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
CID 21027758
[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 46100556
(4-benzhydrylpiperazin-1-yl)-[2-(3-methylpiperidine-1-carbonyl)cyclopropyl]methanone
CID 24891624
2-(4-benzhydrylpiperazine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
CID 125430948
[(2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidin-2-yl]-[4-(3-hydroxybenzoyl)piperazin-1-yl]methanone
CID 95279808
4-benzhydryl-N-(5-chloro-2-methoxyphenyl)piperazine-1-carboxamide
CID 2956120
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione (CID 142137914) is 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2CCCC2C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione?
The InChIKey is PNOGMXLAQURUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O6/c1-40-26-20-24(21-27(41-2)30(26)37)29(36)32(39)35-15-9-14-25(35)31(38)34-18-16-33(17-19-34)28(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,20-21,25,28,37H,9,14-19H2,1-2H3.
What are the key properties of 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione?
1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione has a molecular weight of 557.65 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-benzhydrylpiperazine-1-carbonyl)pyrrolidin-1-yl]-2-(4-hydroxy-3,5-dimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 142137914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).