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

C31H37N3O4 — CID 46059266

IUPAC2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(COc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)C2CCCC2)CC3)n1
InChIInChI=1S/C31H37N3O4/c1-4-33(5-2)31(36)27-19-38-28(32-27)20-37-25-14-13-22-15-16-34(30(35)23-10-6-7-11-23)29(26(22)18-25)24-12-8-9-21(3)17-24/h8-9,12-14,17-19,23,29H,4-7,10-11,15-16,20H2,1-3H3
InChIKeyTVZUGYNATQUFHK-UHFFFAOYSA-N
MW515.65 g/mol
LogP5.71
Rot. Bonds8

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

2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (PubChem CID 46059266) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
PubChem CID46059266
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
SMILESCCN(CC)C(=O)c1coc(COc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)C2CCCC2)CC3)n1
InChIInChI=1S/C31H37N3O4/c1-4-33(5-2)31(36)27-19-38-28(32-27)20-37-25-14-13-22-15-16-34(30(35)23-10-6-7-11-23)29(26(22)18-25)24-12-8-9-21(3)17-24/h8-9,12-14,17-19,23,29H,4-7,10-11,15-16,20H2,1-3H3
InChIKeyTVZUGYNATQUFHK-UHFFFAOYSA-N
XLogP5.71
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93336481
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,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
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-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
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
N-(4-fluorophenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861044
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 46058832
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide (CID 46059266) is 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is CCN(CC)C(=O)c1coc(COc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)C2CCCC2)CC3)n1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
The InChIKey is TVZUGYNATQUFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-4-33(5-2)31(36)27-19-38-28(32-27)20-37-25-14-13-22-15-16-34(30(35)23-10-6-7-11-23)29(26(22)18-25)24-12-8-9-21(3)17-24/h8-9,12-14,17-19,23,29H,4-7,10-11,15-16,20H2,1-3H3.
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide?
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N,N-diethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46059266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).