N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide

C21H17N3O4 — CID 166264253

IUPACN-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3c[nH]c(=O)c4ccccc34)on2)cc1
InChIInChI=1S/C21H17N3O4/c1-27-14-8-6-13(7-9-14)19-10-15(28-24-19)11-22-21(26)18-12-23-20(25)17-5-3-2-4-16(17)18/h2-10,12H,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyMODQLGVQWLEDPV-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.12
Rot. Bonds5

About N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide

N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide (PubChem CID 166264253) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
PubChem CID166264253
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC NameN-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3c[nH]c(=O)c4ccccc34)on2)cc1
InChIInChI=1S/C21H17N3O4/c1-27-14-8-6-13(7-9-14)19-10-15(28-24-19)11-22-21(26)18-12-23-20(25)17-5-3-2-4-16(17)18/h2-10,12H,11H2,1H3,(H,22,26)(H,23,25)
InChIKeyMODQLGVQWLEDPV-UHFFFAOYSA-N
XLogP3.12
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[(3-phenyl-1,2-oxazol-5-yl)methyl]naphthalene-1-carboxamide
CID 71895813
3-(3-methoxyphenyl)-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
CID 70760747
N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-methylimidazo[2,1-e]pyrazole-7-carboxamide
CID 56867881
methyl 4-[5-[[2-(4-methoxyphenyl)phenoxy]methyl]-1,2-oxazol-3-yl]benzoate
CID 134847157
methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
CID 71701636
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 74244689
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892996
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907001
N-[(4-methoxyphenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 110851663
2-(4-methoxyphenyl)-N-[[3-[[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]methyl]phenyl]methyl]quinoline-4-carboxamide
CID 5101494
N-[[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 166376841
6-methoxy-N-[(4-methoxyphenyl)methyl]-1H-indole-3-carboxamide
CID 113206539

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide (CID 166264253) is N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide is COc1ccc(-c2cc(CNC(=O)c3c[nH]c(=O)c4ccccc34)on2)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
The InChIKey is MODQLGVQWLEDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-27-14-8-6-13(7-9-14)19-10-15(28-24-19)11-22-21(26)18-12-23-20(25)17-5-3-2-4-16(17)18/h2-10,12H,11H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide?
N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide has a molecular weight of 375.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide is sourced from PubChem (CID 166264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).