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

C28H33N3O4 — CID 93336974

IUPACN-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)n1
InChIInChI=1S/C28H33N3O4/c1-5-29-28(33)24-16-35-25(30-24)17-34-22-11-10-20-12-13-31(26(32)14-18(2)3)27(23(20)15-22)21-8-6-19(4)7-9-21/h6-11,15-16,18,27H,5,12-14,17H2,1-4H3,(H,29,33)/t27-/m0/s1
InChIKeyJXBXMQOVFDZTPI-MHZLTWQESA-N
MW475.59 g/mol
LogP4.83
Rot. Bonds8

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

N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 93336974) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID93336974
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)n1
InChIInChI=1S/C28H33N3O4/c1-5-29-28(33)24-16-35-25(30-24)17-34-22-11-10-20-12-13-31(26(32)14-18(2)3)27(23(20)15-22)21-8-6-19(4)7-9-21/h6-11,15-16,18,27H,5,12-14,17H2,1-4H3,(H,29,33)/t27-/m0/s1
InChIKeyJXBXMQOVFDZTPI-MHZLTWQESA-N
XLogP4.83
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 93336495
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
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-[[(1R)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 98273095
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 46058832
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
1-[(1R)-1-(4-methylphenyl)-7-[[4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93337343
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42861154
N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058633
N-(cyclopropylmethyl)-5-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336646

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is CCNC(=O)c1coc(COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)CC(C)C)CC3)n1.
What is the InChIKey of N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JXBXMQOVFDZTPI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O4/c1-5-29-28(33)24-16-35-25(30-24)17-34-22-11-10-20-12-13-31(26(32)14-18(2)3)27(23(20)15-22)21-8-6-19(4)7-9-21/h6-11,15-16,18,27H,5,12-14,17H2,1-4H3,(H,29,33)/t27-/m0/s1.
What are the key properties of N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93336974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).