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

C28H33N3O3 — CID 93149593

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

1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea (PubChem CID 93149593) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
• PubChem CID: 93149593
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
• SMILES: COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)N(Cc1ccccc1)CC2
• InChI: InChI=1S/C28H33N3O3/c1-19-10-12-23(13-11-19)30-28(32)29-20(2)27-24-17-26(34-4)25(33-3)16-22(24)14-15-31(27)18-21-8-6-5-7-9-21/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H2,29,30,32)/t20-,27-/m0/s1
• InChIKey: VQPOXCASLNUCCA-DCFHFQCYSA-N
• XLogP: 5.32
• 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	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea (CID 93149593) is 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea is COc1cc2c(cc1OC)[C@H]([C@H](C)NC(=O)Nc1ccc(C)cc1)N(Cc1ccccc1)CC2.

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

The InChIKey is VQPOXCASLNUCCA-DCFHFQCYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19-10-12-23(13-11-19)30-28(32)29-20(2)27-24-17-26(34-4)25(33-3)16-22(24)14-15-31(27)18-21-8-6-5-7-9-21/h5-13,16-17,20,27H,14-15,18H2,1-4H3,(H2,29,30,32)/t20-,27-/m0/s1.

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

1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea has a molecular weight of 459.59 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 93149593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).