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

C28H33N3O3 — CID 93151448

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

1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea (PubChem CID 93151448) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
• PubChem CID: 93151448
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea
• SMILES: COc1cc2c(cc1OC)[C@H](CNC(=O)Nc1ccc(C)cc1)N(Cc1cccc(C)c1)CC2
• InChI: InChI=1S/C28H33N3O3/c1-19-8-10-23(11-9-19)30-28(32)29-17-25-24-16-27(34-4)26(33-3)15-22(24)12-13-31(25)18-21-7-5-6-20(2)14-21/h5-11,14-16,25H,12-13,17-18H2,1-4H3,(H2,29,30,32)/t25-/m0/s1
• InChIKey: PTORALWNEUEYAY-VWLOTQADSA-N
• XLogP: 5.24
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea (CID 93151448) is 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea is COc1cc2c(cc1OC)[C@H](CNC(=O)Nc1ccc(C)cc1)N(Cc1cccc(C)c1)CC2.

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

The InChIKey is PTORALWNEUEYAY-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-8-10-23(11-9-19)30-28(32)29-17-25-24-16-27(34-4)26(33-3)15-22(24)12-13-31(25)18-21-7-5-6-20(2)14-21/h5-11,14-16,25H,12-13,17-18H2,1-4H3,(H2,29,30,32)/t25-/m0/s1.

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

1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea has a molecular weight of 459.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R)-6,7-dimethoxy-2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 93151448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).