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

C26H37N3O4 — CID 93149566

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

1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (PubChem CID 93149566) has the molecular formula C26H37N3O4 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• PubChem CID: 93149566
• Molecular Formula: C26H37N3O4
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.28
• IUPAC Name: 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea
• SMILES: COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1
• InChI: InChI=1S/C26H37N3O4/c1-17(27-25(30)28-26(2,3)4)24-21-15-23(33-7)22(32-6)14-19(21)12-13-29(24)16-18-8-10-20(31-5)11-9-18/h8-11,14-15,17,24H,12-13,16H2,1-7H3,(H2,27,28,30)/t17-,24+/m1/s1
• InChIKey: WFAAVMJOLCKLMM-OSPHWJPCSA-N
• XLogP: 4.30
• TPSA: 72.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea (CID 93149566) is 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is COc1ccc(CN2CCc3cc(OC)c(OC)cc3[C@@H]2[C@@H](C)NC(=O)NC(C)(C)C)cc1.

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

The InChIKey is WFAAVMJOLCKLMM-OSPHWJPCSA-N. The full InChI is InChI=1S/C26H37N3O4/c1-17(27-25(30)28-26(2,3)4)24-21-15-23(33-7)22(32-6)14-19(21)12-13-29(24)16-18-8-10-20(31-5)11-9-18/h8-11,14-15,17,24H,12-13,16H2,1-7H3,(H2,27,28,30)/t17-,24+/m1/s1.

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

1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea has a molecular weight of 455.60 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[(1R)-1-[(1R)-6,7-dimethoxy-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]urea is sourced from PubChem (CID 93149566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).