ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate

C35H34N4O4 — CID 69142182

About ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate

ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate (PubChem CID 69142182) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate
• PubChem CID: 69142182
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate
• SMILES: CCOC(=O)CC(c1ccncc1)c1ccc2c(c1)C(C(=O)Cc1ccc3nc(Nc4ccccc4C)oc3c1)NCC2
• InChI: InChI=1S/C35H34N4O4/c1-3-42-33(41)21-27(25-12-15-36-16-13-25)26-10-9-24-14-17-37-34(28(24)20-26)31(40)18-23-8-11-30-32(19-23)43-35(39-30)38-29-7-5-4-6-22(29)2/h4-13,15-16,19-20,27,34,37H,3,14,17-18,21H2,1-2H3,(H,38,39)
• InChIKey: ACIHVOHWNQDDML-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate?

The IUPAC name of ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate (CID 69142182) is ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate.

What is the SMILES notation for ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate?

The canonical SMILES for ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate is CCOC(=O)CC(c1ccncc1)c1ccc2c(c1)C(C(=O)Cc1ccc3nc(Nc4ccccc4C)oc3c1)NCC2.

What is the InChIKey of ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate?

The InChIKey is ACIHVOHWNQDDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-3-42-33(41)21-27(25-12-15-36-16-13-25)26-10-9-24-14-17-37-34(28(24)20-26)31(40)18-23-8-11-30-32(19-23)43-35(39-30)38-29-7-5-4-6-22(29)2/h4-13,15-16,19-20,27,34,37H,3,14,17-18,21H2,1-2H3,(H,38,39).

What are the key properties of ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate?

ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate has a molecular weight of 574.68 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 69142182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).