N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

C29H37N3O4 — CID 137255270

About N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide

N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (PubChem CID 137255270) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 137255270
• Molecular Formula: C29H37N3O4
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.28
• IUPAC Name: N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OC)cc2O)c1-c1ccc2c(c1)CCN(CC(C)C)C2
• InChI: InChI=1S/C29H37N3O4/c1-7-30-29(34)27-26(20-8-9-21-16-32(15-17(2)3)11-10-19(21)12-20)28(36-31-27)23-13-22(18(4)5)25(35-6)14-24(23)33/h8-9,12-14,17-18,33H,7,10-11,15-16H2,1-6H3,(H,30,34)
• InChIKey: CGADMBPJVAAJFH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide (CID 137255270) is N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OC)cc2O)c1-c1ccc2c(c1)CCN(CC(C)C)C2.

What is the InChIKey of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is CGADMBPJVAAJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-7-30-29(34)27-26(20-8-9-21-16-32(15-17(2)3)11-10-19(21)12-20)28(36-31-27)23-13-22(18(4)5)25(35-6)14-24(23)33/h8-9,12-14,17-18,33H,7,10-11,15-16H2,1-6H3,(H,30,34).

What are the key properties of N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide?

N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 491.63 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 137255270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).