1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

C29H35N3O4S — CID 167263992

About 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (PubChem CID 167263992) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
• PubChem CID: 167263992
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
• SMILES: COc1cc2c(cc1CS(=O)(=O)c1ccc(NC(=O)NC(C)c3cccc(C)c3C)cc1)CCN(C)C2
• InChI: InChI=1S/C29H35N3O4S/c1-19-7-6-8-27(20(19)2)21(3)30-29(33)31-25-9-11-26(12-10-25)37(34,35)18-24-15-22-13-14-32(4)17-23(22)16-28(24)36-5/h6-12,15-16,21H,13-14,17-18H2,1-5H3,(H2,30,31,33)
• InChIKey: VAXJEDJQAMZREE-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?

The IUPAC name of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (CID 167263992) is 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

What is the SMILES notation for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?

The canonical SMILES for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is COc1cc2c(cc1CS(=O)(=O)c1ccc(NC(=O)NC(C)c3cccc(C)c3C)cc1)CCN(C)C2.

What is the InChIKey of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?

The InChIKey is VAXJEDJQAMZREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-19-7-6-8-27(20(19)2)21(3)30-29(33)31-25-9-11-26(12-10-25)37(34,35)18-24-15-22-13-14-32(4)17-23(22)16-28(24)36-5/h6-12,15-16,21H,13-14,17-18H2,1-5H3,(H2,30,31,33).

What are the key properties of 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?

1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea has a molecular weight of 521.68 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 167263992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).