3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C22H21N3O4 — CID 3241531

IUPAC3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C22H21N3O4/c1-13-12-18(24-29-13)23-21(26)19-16-6-4-5-7-17(16)22(27)25(2)20(19)14-8-10-15(28-3)11-9-14/h4-12,19-20H,1-3H3,(H,23,24,26)
InChIKeyMSVGVUNRVDUXJA-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3241531) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3241531
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1
InChIInChI=1S/C22H21N3O4/c1-13-12-18(24-29-13)23-21(26)19-16-6-4-5-7-17(16)22(27)25(2)20(19)14-8-10-15(28-3)11-9-14/h4-12,19-20H,1-3H3,(H,23,24,26)
InChIKeyMSVGVUNRVDUXJA-UHFFFAOYSA-N
XLogP3.54
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 3241531) is 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is MSVGVUNRVDUXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-12-18(24-29-13)23-21(26)19-16-6-4-5-7-17(16)22(27)25(2)20(19)14-8-10-15(28-3)11-9-14/h4-12,19-20H,1-3H3,(H,23,24,26).
What are the key properties of 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3241531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).