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

C31H31N3O4 — CID 93336591

IUPACN-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4ccc(C)cc4)co3)cc2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C31H31N3O4/c1-4-29(35)34-16-15-22-11-14-25(17-26(22)30(34)23-9-5-20(2)6-10-23)37-19-28-33-27(18-38-28)31(36)32-24-12-7-21(3)8-13-24/h5-14,17-18,30H,4,15-16,19H2,1-3H3,(H,32,36)/t30-/m1/s1
InChIKeyFTEAIDGVHFELRQ-SSEXGKCCSA-N
MW509.61 g/mol
LogP6.01
Rot. Bonds7

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

N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide (PubChem CID 93336591) has the molecular formula C31H31N3O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
PubChem CID93336591
Molecular FormulaC31H31N3O4
Molecular Weight509.61 g/mol
Exact Mass509.23
IUPAC NameN-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4ccc(C)cc4)co3)cc2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C31H31N3O4/c1-4-29(35)34-16-15-22-11-14-25(17-26(22)30(34)23-9-5-20(2)6-10-23)37-19-28-33-27(18-38-28)31(36)32-24-12-7-21(3)8-13-24/h5-14,17-18,30H,4,15-16,19H2,1-3H3,(H,32,36)/t30-/m1/s1
InChIKeyFTEAIDGVHFELRQ-SSEXGKCCSA-N
XLogP6.01
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 42860970
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
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propyl-1,3-oxazole-4-carboxamide
CID 46058832
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-[[(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-ethyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 93336974
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
N-(furan-2-ylmethyl)-N-methyl-2-[[1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46059144
N-benzyl-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46058633
2-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 42860926
N-[(3-fluorophenyl)methyl]-2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 46059044

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is CCC(=O)N1CCc2ccc(OCc3nc(C(=O)Nc4ccc(C)cc4)co3)cc2[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is FTEAIDGVHFELRQ-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H31N3O4/c1-4-29(35)34-16-15-22-11-14-25(17-26(22)30(34)23-9-5-20(2)6-10-23)37-19-28-33-27(18-38-28)31(36)32-24-12-7-21(3)8-13-24/h5-14,17-18,30H,4,15-16,19H2,1-3H3,(H,32,36)/t30-/m1/s1.
What are the key properties of N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide?
N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93336591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).