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

C29H35N3O4 — CID 42861167

IUPACN-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCN(C(=O)c1coc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)n1)C(C)C
InChIInChI=1S/C29H35N3O4/c1-6-31(20(4)5)29(34)25-17-36-26(30-25)18-35-23-13-12-21-14-15-32(28(33)19(2)3)27(24(21)16-23)22-10-8-7-9-11-22/h7-13,16-17,19-20,27H,6,14-15,18H2,1-5H3
InChIKeyKEKRZTSXJJFJQD-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.25
Rot. Bonds8

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

N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 42861167) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
PubChem CID42861167
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC NameN-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
SMILESCCN(C(=O)c1coc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)n1)C(C)C
InChIInChI=1S/C29H35N3O4/c1-6-31(20(4)5)29(34)25-17-36-26(30-25)18-35-23-13-12-21-14-15-32(28(33)19(2)3)27(24(21)16-23)22-10-8-7-9-11-22/h7-13,16-17,19-20,27H,6,14-15,18H2,1-5H3
InChIKeyKEKRZTSXJJFJQD-UHFFFAOYSA-N
XLogP5.25
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

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
N,N-diethyl-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93337405
N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861164
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42861154
2-[[(1R)-1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93335997
2-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42860748
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 46059266
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-benzyl-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 98422077
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-[[(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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide (CID 42861167) is N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is CCN(C(=O)c1coc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)n1)C(C)C.
What is the InChIKey of N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is KEKRZTSXJJFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-6-31(20(4)5)29(34)25-17-36-26(30-25)18-35-23-13-12-21-14-15-32(28(33)19(2)3)27(24(21)16-23)22-10-8-7-9-11-22/h7-13,16-17,19-20,27H,6,14-15,18H2,1-5H3.
What are the key properties of N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide?
N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).