1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide

C23H21N3O4 — CID 91955484

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C23H21N3O4/c1-14-10-18(16-4-2-3-5-17(16)24-14)25-23(28)19-7-9-22(27)26(19)12-15-6-8-20-21(11-15)30-13-29-20/h2-6,8,10-11,19H,7,9,12-13H2,1H3,(H,24,25,28)
InChIKeyMVUHTVWGUZGEIP-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.40
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955484) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
PubChem CID91955484
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C23H21N3O4/c1-14-10-18(16-4-2-3-5-17(16)24-14)25-23(28)19-7-9-22(27)26(19)12-15-6-8-20-21(11-15)30-13-29-20/h2-6,8,10-11,19H,7,9,12-13H2,1H3,(H,24,25,28)
InChIKeyMVUHTVWGUZGEIP-UHFFFAOYSA-N
XLogP3.40
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955244
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955505
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-5-oxopyrrolidine-2-carboxamide
CID 91955231
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955201
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide (CID 91955484) is 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide is Cc1cc(NC(=O)C2CCC(=O)N2Cc2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MVUHTVWGUZGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-10-18(16-4-2-3-5-17(16)24-14)25-23(28)19-7-9-22(27)26(19)12-15-6-8-20-21(11-15)30-13-29-20/h2-6,8,10-11,19H,7,9,12-13H2,1H3,(H,24,25,28).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-(2-methylquinolin-4-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).