1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate

C29H35ClN2O7 — CID 87384244

IUPAC1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
SMILESCOc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(N2CCCC2)c1Cl
InChIInChI=1S/C29H35ClN2O7/c1-16(39-17(2)33)28-19(10-11-31-28)25-23(37-3)15-24(38-4)26(29(25)36)22(35)14-21(34)18-8-7-9-20(27(18)30)32-12-5-6-13-32/h7-9,15-16,19,28,31,36H,5-6,10-14H2,1-4H3
InChIKeyCYLSRDVQKSZWAG-UHFFFAOYSA-N
MW559.06 g/mol
LogP4.52
Rot. Bonds10

About 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate

1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (PubChem CID 87384244) has the molecular formula C29H35ClN2O7 and a molecular weight of 559.06 g/mol. Its IUPAC name is 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
PubChem CID87384244
Molecular FormulaC29H35ClN2O7
Molecular Weight559.06 g/mol
Exact Mass558.21
IUPAC Name1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
SMILESCOc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(N2CCCC2)c1Cl
InChIInChI=1S/C29H35ClN2O7/c1-16(39-17(2)33)28-19(10-11-31-28)25-23(37-3)15-24(38-4)26(29(25)36)22(35)14-21(34)18-8-7-9-20(27(18)30)32-12-5-6-13-32/h7-9,15-16,19,28,31,36H,5-6,10-14H2,1-4H3
InChIKeyCYLSRDVQKSZWAG-UHFFFAOYSA-N
XLogP4.52
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.06
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[3-[3-[2-chloro-3-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]-1-methylpyrrolidin-2-yl]methyl acetate
CID 87384569
methyl 2-chloro-3-morpholin-4-ylbenzoate
CID 166766817
(E)-3-(2-chlorophenyl)-1-[2-hydroxy-3-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-4,6-dimethoxyphenyl]prop-2-en-1-one
CID 53472357
3-chloro-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzoic acid
CID 136550037
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
N-[(1S)-1-(2-chlorophenyl)ethyl]-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8687260
1-(2-hydroxy-3-methoxybenzoyl)-N-methylpiperidine-2-carboxamide
CID 60968549
N-[2-(2,3-dihydroindol-1-yl)propyl]-2-hydroxy-3-methoxybenzamide
CID 112819645
(4-chloropiperidin-1-yl)-(2-hydroxy-3-methoxyphenyl)methanone
CID 63390939
1-[4-[2-chloro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]ethanone
CID 145286557
2-hydroxy-3-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682639
[4-chloro-5-(2-chlorophenyl)-2-methoxyphenyl]-piperazin-1-ylmethanone
CID 121247762

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The IUPAC name of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (CID 87384244) is 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.
What is the SMILES notation for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The canonical SMILES for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1cccc(N2CCCC2)c1Cl.
What is the InChIKey of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
The InChIKey is CYLSRDVQKSZWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN2O7/c1-16(39-17(2)33)28-19(10-11-31-28)25-23(37-3)15-24(38-4)26(29(25)36)22(35)14-21(34)18-8-7-9-20(27(18)30)32-12-5-6-13-32/h7-9,15-16,19,28,31,36H,5-6,10-14H2,1-4H3.
What are the key properties of 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?
1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate has a molecular weight of 559.06 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(2-chloro-3-pyrrolidin-1-ylphenyl)-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is sourced from PubChem (CID 87384244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).