(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide

C21H31N3O4 — CID 93018556

IUPAC(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)NC3CCN(C)CC3)CC2=O)cc1OC
InChIInChI=1S/C21H31N3O4/c1-23-9-7-17(8-10-23)22-21(26)16-13-20(25)24(14-16)11-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12,16-17H,6-11,13-14H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyJNYSEUIDFCWYPK-MRXNPFEDSA-N
MW389.50 g/mol
LogP1.31
Rot. Bonds7

About (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 93018556) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID93018556
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@H](C(=O)NC3CCN(C)CC3)CC2=O)cc1OC
InChIInChI=1S/C21H31N3O4/c1-23-9-7-17(8-10-23)22-21(26)16-13-20(25)24(14-16)11-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12,16-17H,6-11,13-14H2,1-3H3,(H,22,26)/t16-/m1/s1
InChIKeyJNYSEUIDFCWYPK-MRXNPFEDSA-N
XLogP1.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 55533588
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
(3S)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 95282393
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide
CID 78849388
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 99995137

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 93018556) is (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@H](C(=O)NC3CCN(C)CC3)CC2=O)cc1OC.
What is the InChIKey of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JNYSEUIDFCWYPK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-23-9-7-17(8-10-23)22-21(26)16-13-20(25)24(14-16)11-6-15-4-5-18(27-2)19(12-15)28-3/h4-5,12,16-17H,6-11,13-14H2,1-3H3,(H,22,26)/t16-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 1.31, 7 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]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 93018556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).