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

C28H36N4O2 — CID 134166547

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

4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (PubChem CID 134166547) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
• PubChem CID: 134166547
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(C)cc2C)c1-c1ccc2c(c1)CCN(CCN)C2
• InChI: InChI=1S/C28H36N4O2/c1-6-30-28(33)26-25(21-7-8-22-16-32(12-10-29)11-9-20(22)14-21)27(34-31-26)24-15-23(17(2)3)18(4)13-19(24)5/h7-8,13-15,17H,6,9-12,16,29H2,1-5H3,(H,30,33)
• InChIKey: KKALNXJXQDRTHR-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 84.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide (CID 134166547) is 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide.

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

The canonical SMILES for 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(C)cc2C)c1-c1ccc2c(c1)CCN(CCN)C2.

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

The InChIKey is KKALNXJXQDRTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-6-30-28(33)26-25(21-7-8-22-16-32(12-10-29)11-9-20(22)14-21)27(34-31-26)24-15-23(17(2)3)18(4)13-19(24)5/h7-8,13-15,17H,6,9-12,16,29H2,1-5H3,(H,30,33).

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

4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-5-(2,4-dimethyl-5-propan-2-ylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 134166547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).