[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C25H28Cl2N4O4 — CID 131726418

IUPAC[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCON=C1C[C@@H](C(=O)N2CCN(CCO)CC2)N(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C25H28Cl2N4O4/c1-35-28-20-15-23(25(34)30-10-8-29(9-11-30)12-13-32)31(16-20)24(33)18-4-2-17(3-5-18)19-6-7-21(26)22(27)14-19/h2-7,14,23,32H,8-13,15-16H2,1H3/t23-/m0/s1
InChIKeyLMLIZYRZINNREE-QHCPKHFHSA-N
MW519.43 g/mol
LogP3.01
Rot. Bonds6

About [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 131726418) has the molecular formula C25H28Cl2N4O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID131726418
Molecular FormulaC25H28Cl2N4O4
Molecular Weight519.43 g/mol
Exact Mass518.15
IUPAC Name[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCON=C1C[C@@H](C(=O)N2CCN(CCO)CC2)N(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1
InChIInChI=1S/C25H28Cl2N4O4/c1-35-28-20-15-23(25(34)30-10-8-29(9-11-30)12-13-32)31(16-20)24(33)18-4-2-17(3-5-18)19-6-7-21(26)22(27)14-19/h2-7,14,23,32H,8-13,15-16H2,1H3/t23-/m0/s1
InChIKeyLMLIZYRZINNREE-QHCPKHFHSA-N
XLogP3.01
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,4Z)-2-(2-hydroxyethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585499
(2S,4E)-N'-hydroxy-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboximidamide
CID 86614668
(2S)-N-benzyl-N-(2-hydroxyethyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725606
(4E)-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 22223601
1-[4-(3,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxamide
CID 142087798
[(2S,4Z)-2-(aminomethyl)-4-methoxyiminopyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58585497
(2S)-N-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 131725579
2-[(2S,4Z)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]acetamide
CID 140538982
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-(3-methoxypyrazin-2-yl)phenyl]methanone
CID 119059624
(4E)-N-(4-hydroxycyclohexyl)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 10181428
1-(3,4-dichlorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223621
(4E)-N-(2-hydroxy-2-phenylethyl)-4-methoxyimino-1-(4-pyridin-4-ylbenzoyl)pyrrolidine-2-carboxamide
CID 10139308

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 131726418) is [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CON=C1C[C@@H](C(=O)N2CCN(CCO)CC2)N(C(=O)c2ccc(-c3ccc(Cl)c(Cl)c3)cc2)C1.
What is the InChIKey of [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is LMLIZYRZINNREE-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28Cl2N4O4/c1-35-28-20-15-23(25(34)30-10-8-29(9-11-30)12-13-32)31(16-20)24(33)18-4-2-17(3-5-18)19-6-7-21(26)22(27)14-19/h2-7,14,23,32H,8-13,15-16H2,1H3/t23-/m0/s1.
What are the key properties of [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 519.43 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(3,4-dichlorophenyl)benzoyl]-4-methoxyiminopyrrolidin-2-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 131726418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).