2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide

C28H31N3O4 — CID 46058832

IUPAC2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCNC(=O)c1coc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1
InChIInChI=1S/C28H31N3O4/c1-3-13-29-27(32)24-16-35-25(30-24)17-34-22-11-10-19-12-14-31(28(33)21-8-9-21)26(23(19)15-22)20-6-4-18(2)5-7-20/h4-7,10-11,15-16,21,26H,3,8-9,12-14,17H2,1-2H3,(H,29,32)
InChIKeyCGFSVVYZEJTWEN-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.59
Rot. Bonds8

About 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide (PubChem CID 46058832) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
PubChem CID46058832
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
SMILESCCCNC(=O)c1coc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1
InChIInChI=1S/C28H31N3O4/c1-3-13-29-27(32)24-16-35-25(30-24)17-34-22-11-10-19-12-14-31(28(33)21-8-9-21)26(23(19)15-22)20-6-4-18(2)5-7-20/h4-7,10-11,15-16,21,26H,3,8-9,12-14,17H2,1-2H3,(H,29,32)
InChIKeyCGFSVVYZEJTWEN-UHFFFAOYSA-N
XLogP4.59
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 98373248
N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336591
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 93337422
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 46059252
cyclopropyl-[(1S)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93291963
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93337886
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 42861308
N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336974
2-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926
1-[1-(4-methylphenyl)-7-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42861247
cyclopentyl-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 93291966

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide (CID 46058832) is 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide is CCCNC(=O)c1coc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1.
What is the InChIKey of 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide?
The InChIKey is CGFSVVYZEJTWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-3-13-29-27(32)24-16-35-25(30-24)17-34-22-11-10-19-12-14-31(28(33)21-8-9-21)26(23(19)15-22)20-6-4-18(2)5-7-20/h4-7,10-11,15-16,21,26H,3,8-9,12-14,17H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide?
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide has a molecular weight of 473.57 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46058832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).