2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

C27H31N3O4 — CID 42861154

IUPAC2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCC(C)C)co3)cc2C1c1ccccc1
InChIInChI=1S/C27H31N3O4/c1-18(2)11-13-28-27(32)24-16-34-25(29-24)17-33-22-10-9-20-12-14-30(19(3)31)26(23(20)15-22)21-7-5-4-6-8-21/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H,28,32)
InChIKeyBIAQXGRZKWUIAR-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.52
Rot. Bonds8

About 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 42861154) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID42861154
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCC(C)C)co3)cc2C1c1ccccc1
InChIInChI=1S/C27H31N3O4/c1-18(2)11-13-28-27(32)24-16-34-25(29-24)17-33-22-10-9-20-12-14-30(19(3)31)26(23(20)15-22)21-7-5-4-6-8-21/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H,28,32)
InChIKeyBIAQXGRZKWUIAR-UHFFFAOYSA-N
XLogP4.52
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 46059252
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
N-[2-(dimethylamino)ethyl]-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42860858
2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 93336049
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methoxyethyl)-1,3-oxazole-4-carboxamide
CID 46058855
2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 93337071
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 46059063
2-[[(1R)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 92987810
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 42861266
2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide
CID 98273079
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 42861154) is 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is CC(=O)N1CCc2ccc(OCc3nc(C(=O)NCCC(C)C)co3)cc2C1c1ccccc1.
What is the InChIKey of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is BIAQXGRZKWUIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18(2)11-13-28-27(32)24-16-34-25(29-24)17-33-22-10-9-20-12-14-30(19(3)31)26(23(20)15-22)21-7-5-4-6-8-21/h4-10,15-16,18,26H,11-14,17H2,1-3H3,(H,28,32).
What are the key properties of 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).