N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

C27H31N3O4 — CID 46111894

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCC(=O)N3CCc4ccccc4C3)CC(C)C)no2)c1
InChIInChI=1S/C27H31N3O4/c1-19(2)17-30(14-12-26(31)29-13-11-20-7-4-5-8-22(20)18-29)27(32)24-16-25(34-28-24)21-9-6-10-23(15-21)33-3/h4-10,15-16,19H,11-14,17-18H2,1-3H3
InChIKeySDNFJEOAFRGTDA-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.42
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 46111894) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID46111894
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCOc1cccc(-c2cc(C(=O)N(CCC(=O)N3CCc4ccccc4C3)CC(C)C)no2)c1
InChIInChI=1S/C27H31N3O4/c1-19(2)17-30(14-12-26(31)29-13-11-20-7-4-5-8-22(20)18-29)27(32)24-16-25(34-28-24)21-9-6-10-23(15-21)33-3/h4-10,15-16,19H,11-14,17-18H2,1-3H3
InChIKeySDNFJEOAFRGTDA-UHFFFAOYSA-N
XLogP4.42
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 90488192
5-(3-methoxyphenyl)-N-(2-methylpropyl)-N-[3-oxo-3-(2-phenoxyethylamino)propyl]-1,2-oxazole-3-carboxamide
CID 46111906
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]ethanone
CID 42764930
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methanone
CID 110406502
5-(2-chlorophenyl)-N-(2-methylpropyl)-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 42822924
5-(4-methoxyphenyl)-N-(2-methylpropyl)-N-[3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]-1,2-oxazole-3-carboxamide
CID 93139917
N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(3-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 110312763
N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 51070477
[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-pyrrolidin-1-ylmethanone
CID 22427421
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
CID 110355653
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 16878976
1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068032

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 46111894) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide is COc1cccc(-c2cc(C(=O)N(CCC(=O)N3CCc4ccccc4C3)CC(C)C)no2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SDNFJEOAFRGTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-19(2)17-30(14-12-26(31)29-13-11-20-7-4-5-8-22(20)18-29)27(32)24-16-25(34-28-24)21-9-6-10-23(15-21)33-3/h4-10,15-16,19H,11-14,17-18H2,1-3H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-(3-methoxyphenyl)-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46111894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).