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

C26H37N3O3 — CID 42826172

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

1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (PubChem CID 42826172) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• PubChem CID: 42826172
• Molecular Formula: C26H37N3O3
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.28
• IUPAC Name: 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• SMILES: COc1cc2c(cc1OC)C(C(C)NC(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)CC2
• InChI: InChI=1S/C26H37N3O3/c1-17-8-10-19(11-9-17)16-29-13-12-20-14-22(31-6)23(32-7)15-21(20)24(29)18(2)27-25(30)28-26(3,4)5/h8-11,14-15,18,24H,12-13,16H2,1-7H3,(H2,27,28,30)
• InChIKey: OLHVNOPBNDUGMQ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (CID 42826172) is 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is COc1cc2c(cc1OC)C(C(C)NC(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)CC2.

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

The InChIKey is OLHVNOPBNDUGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17-8-10-19(11-9-17)16-29-13-12-20-14-22(31-6)23(32-7)15-21(20)24(29)18(2)27-25(30)28-26(3,4)5/h8-11,14-15,18,24H,12-13,16H2,1-7H3,(H2,27,28,30).

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

1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea has a molecular weight of 439.60 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is sourced from PubChem (CID 42826172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).