3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea

C26H35N3O4 — CID 42710007

About 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea

3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea (PubChem CID 42710007) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea
• PubChem CID: 42710007
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CN(CCc1ccccc1)C(=O)NC(C)(C)C)CC2
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)27-25(31)29(13-11-19-9-7-6-8-10-19)18-24(30)28-14-12-20-15-22(32-4)23(33-5)16-21(20)17-28/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,27,31)
• InChIKey: FVCWPQZBTFAPML-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea?

The IUPAC name of 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea (CID 42710007) is 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea.

What is the SMILES notation for 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea?

The canonical SMILES for 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea is COc1cc2c(cc1OC)CN(C(=O)CN(CCc1ccccc1)C(=O)NC(C)(C)C)CC2.

What is the InChIKey of 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea?

The InChIKey is FVCWPQZBTFAPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-26(2,3)27-25(31)29(13-11-19-9-7-6-8-10-19)18-24(30)28-14-12-20-15-22(32-4)23(33-5)16-21(20)17-28/h6-10,15-16H,11-14,17-18H2,1-5H3,(H,27,31).

What are the key properties of 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea?

3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea has a molecular weight of 453.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 42710007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).