(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

C25H31N3O4 — CID 51868944

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1OC
InChIInChI=1S/C25H31N3O4/c1-31-22-10-9-18(15-23(22)32-2)11-14-28-17-19(16-24(28)29)25(30)26-20-7-3-4-8-21(20)27-12-5-6-13-27/h3-4,7-10,15,19H,5-6,11-14,16-17H2,1-2H3,(H,26,30)/t19-/m1/s1
InChIKeyIBKAWXFHBSCQHZ-LJQANCHMSA-N
MW437.54 g/mol
LogP3.33
Rot. Bonds8

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 51868944) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID51868944
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1OC
InChIInChI=1S/C25H31N3O4/c1-31-22-10-9-18(15-23(22)32-2)11-14-28-17-19(16-24(28)29)25(30)26-20-7-3-4-8-21(20)27-12-5-6-13-27/h3-4,7-10,15,19H,5-6,11-14,16-17H2,1-2H3,(H,26,30)/t19-/m1/s1
InChIKeyIBKAWXFHBSCQHZ-LJQANCHMSA-N
XLogP3.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42989525
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55407669
5-oxo-1-(2-phenylethyl)-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 42977398
3-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carbonyl]amino]-4-hydroxybenzoic acid
CID 108753947
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108767439
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide (CID 51868944) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@H](C(=O)Nc3ccccc3N3CCCC3)CC2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IBKAWXFHBSCQHZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-31-22-10-9-18(15-23(22)32-2)11-14-28-17-19(16-24(28)29)25(30)26-20-7-3-4-8-21(20)27-12-5-6-13-27/h3-4,7-10,15,19H,5-6,11-14,16-17H2,1-2H3,(H,26,30)/t19-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51868944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).