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

C30H28ClN3O4 — CID 42861164

IUPACN-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2C1c1ccccc1
InChIInChI=1S/C30H28ClN3O4/c1-19(2)30(36)34-14-13-20-11-12-24(16-25(20)28(34)21-7-4-3-5-8-21)37-18-27-33-26(17-38-27)29(35)32-23-10-6-9-22(31)15-23/h3-12,15-17,19,28H,13-14,18H2,1-2H3,(H,32,35)
InChIKeyXQJZPRBJTWCRIH-UHFFFAOYSA-N
MW530.02 g/mol
LogP6.29
Rot. Bonds7

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

N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 42861164) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID42861164
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC NameN-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2C1c1ccccc1
InChIInChI=1S/C30H28ClN3O4/c1-19(2)30(36)34-14-13-20-11-12-24(16-25(20)28(34)21-7-4-3-5-8-21)37-18-27-33-26(17-38-27)29(35)32-23-10-6-9-22(31)15-23/h3-12,15-17,19,28H,13-14,18H2,1-2H3,(H,32,35)
InChIKeyXQJZPRBJTWCRIH-UHFFFAOYSA-N
XLogP6.29
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 93337071
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-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
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
2-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 98422255
N-(4-methylphenyl)-2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058697
2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42861154
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-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93335997
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-(4-fluorophenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 42861044

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (CID 42861164) is N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4cccc(Cl)c4)co3)cc2C1c1ccccc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is XQJZPRBJTWCRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-19(2)30(36)34-14-13-20-11-12-24(16-25(20)28(34)21-7-4-3-5-8-21)37-18-27-33-26(17-38-27)29(35)32-23-10-6-9-22(31)15-23/h3-12,15-17,19,28H,13-14,18H2,1-2H3,(H,32,35).
What are the key properties of N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 530.02 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).