3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide

C25H29N3O2 — CID 134166556

IUPAC3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide
SMILESCc1cc(C)c(C(C)C)cc1-c1noc(C(N)=O)c1-c1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C25H29N3O2/c1-14(2)20-12-21(16(4)10-15(20)3)23-22(24(25(26)29)30-27-23)18-6-7-19-13-28(5)9-8-17(19)11-18/h6-7,10-12,14H,8-9,13H2,1-5H3,(H2,26,29)
InChIKeyDBDWCNUIVBEFIC-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.84
Rot. Bonds4

About 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide

3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide (PubChem CID 134166556) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide
PubChem CID134166556
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide
SMILESCc1cc(C)c(C(C)C)cc1-c1noc(C(N)=O)c1-c1ccc2c(c1)CCN(C)C2
InChIInChI=1S/C25H29N3O2/c1-14(2)20-12-21(16(4)10-15(20)3)23-22(24(25(26)29)30-27-23)18-6-7-19-13-28(5)9-8-17(19)11-18/h6-7,10-12,14H,8-9,13H2,1-5H3,(H2,26,29)
InChIKeyDBDWCNUIVBEFIC-UHFFFAOYSA-N
XLogP4.84
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide (CID 134166556) is 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide is Cc1cc(C)c(C(C)C)cc1-c1noc(C(N)=O)c1-c1ccc2c(c1)CCN(C)C2.
What is the InChIKey of 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide?
The InChIKey is DBDWCNUIVBEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-14(2)20-12-21(16(4)10-15(20)3)23-22(24(25(26)29)30-27-23)18-6-7-19-13-28(5)9-8-17(19)11-18/h6-7,10-12,14H,8-9,13H2,1-5H3,(H2,26,29).
What are the key properties of 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide?
3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-propan-2-ylphenyl)-4-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 134166556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).