2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide

C25H26N4O3 — CID 26408229

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C25H26N4O3/c30-24-6-3-12-29(24)21-9-7-18(8-10-21)14-26-25(31)22-17-32-23(27-22)16-28-13-11-19-4-1-2-5-20(19)15-28/h1-2,4-5,7-10,17H,3,6,11-16H2,(H,26,31)
InChIKeyOOHGXRUULRONLP-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.29
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 26408229) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID26408229
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)c1coc(CN2CCc3ccccc3C2)n1
InChIInChI=1S/C25H26N4O3/c30-24-6-3-12-29(24)21-9-7-18(8-10-21)14-26-25(31)22-17-32-23(27-22)16-28-13-11-19-4-1-2-5-20(19)15-28/h1-2,4-5,7-10,17H,3,6,11-16H2,(H,26,31)
InChIKeyOOHGXRUULRONLP-UHFFFAOYSA-N
XLogP3.29
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 8588320
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 26394249
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,3-oxazole-4-carboxamide
CID 31017622
4-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589075
2-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589720
2-(2-aminoethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120618851
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 56707163
5-bromo-N-[2-oxo-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]ethyl]furan-2-carboxamide
CID 27171752
2-methoxy-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 27171286
5-cyclopropyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 118781484
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 38170145

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide (CID 26408229) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide is O=C(NCc1ccc(N2CCCC2=O)cc1)c1coc(CN2CCc3ccccc3C2)n1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OOHGXRUULRONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-24-6-3-12-29(24)21-9-7-18(8-10-21)14-26-25(31)22-17-32-23(27-22)16-28-13-11-19-4-1-2-5-20(19)15-28/h1-2,4-5,7-10,17H,3,6,11-16H2,(H,26,31).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 26408229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).