[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate

C42H42N2O7 — CID 166190725

IUPAC[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCOc1ccc(N2C(=O)CCC(C(=O)OCC(=O)c3cc(C)n(C(c4ccccc4)c4ccccc4)c3C)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C42H42N2O7/c1-27-24-35(28(2)43(27)40(29-12-8-6-9-13-29)30-14-10-7-11-15-30)36(45)26-51-42(47)34-21-23-39(46)44(32-17-19-33(48-3)20-18-32)41(34)31-16-22-37(49-4)38(25-31)50-5/h6-20,22,24-25,34,40-41H,21,23,26H2,1-5H3
InChIKeyJEVQPSVOVYWSOW-UHFFFAOYSA-N
MW686.81 g/mol
LogP7.68
Rot. Bonds12

About [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate

[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 166190725) has the molecular formula C42H42N2O7 and a molecular weight of 686.81 g/mol. Its IUPAC name is [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
PubChem CID166190725
Molecular FormulaC42H42N2O7
Molecular Weight686.81 g/mol
Exact Mass686.30
IUPAC Name[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate
SMILESCOc1ccc(N2C(=O)CCC(C(=O)OCC(=O)c3cc(C)n(C(c4ccccc4)c4ccccc4)c3C)C2c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C42H42N2O7/c1-27-24-35(28(2)43(27)40(29-12-8-6-9-13-29)30-14-10-7-11-15-30)36(45)26-51-42(47)34-21-23-39(46)44(32-17-19-33(48-3)20-18-32)41(34)31-16-22-37(49-4)38(25-31)50-5/h6-20,22,24-25,34,40-41H,21,23,26H2,1-5H3
InChIKeyJEVQPSVOVYWSOW-UHFFFAOYSA-N
XLogP7.68
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate (CID 166190725) is [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate is COc1ccc(N2C(=O)CCC(C(=O)OCC(=O)c3cc(C)n(C(c4ccccc4)c4ccccc4)c3C)C2c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is JEVQPSVOVYWSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O7/c1-27-24-35(28(2)43(27)40(29-12-8-6-9-13-29)30-14-10-7-11-15-30)36(45)26-51-42(47)34-21-23-39(46)44(32-17-19-33(48-3)20-18-32)41(34)31-16-22-37(49-4)38(25-31)50-5/h6-20,22,24-25,34,40-41H,21,23,26H2,1-5H3.
What are the key properties of [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate?
[2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 686.81 g/mol, XLogP of 7.68, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzhydryl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 166190725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).