1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea

C40H49N3O6 — CID 5018048

About 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea

1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (PubChem CID 5018048) has the molecular formula C40H49N3O6 and a molecular weight of 667.85 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• PubChem CID: 5018048
• Molecular Formula: C40H49N3O6
• Molecular Weight: 667.85 g/mol
• Exact Mass: 667.36
• IUPAC Name: 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea
• SMILES: COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)O1)CC2
• InChI: InChI=1S/C40H49N3O6/c1-46-36-16-30-10-11-43(22-32(30)17-37(36)47-2)23-34-18-35(29-8-6-25(24-44)7-9-29)49-38(48-34)31-4-3-5-33(15-31)41-39(45)42-40-19-26-12-27(20-40)14-28(13-26)21-40/h3-9,15-17,26-28,34-35,38,44H,10-14,18-24H2,1-2H3,(H2,41,42,45)
• InChIKey: WEKAVGZJWGKLAU-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.85
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea (CID 5018048) is 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is COc1cc2c(cc1OC)CN(CC1CC(c3ccc(CO)cc3)OC(c3cccc(NC(=O)NC45CC6CC(CC(C6)C4)C5)c3)O1)CC2.

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

The InChIKey is WEKAVGZJWGKLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O6/c1-46-36-16-30-10-11-43(22-32(30)17-37(36)47-2)23-34-18-35(29-8-6-25(24-44)7-9-29)49-38(48-34)31-4-3-5-33(15-31)41-39(45)42-40-19-26-12-27(20-40)14-28(13-26)21-40/h3-9,15-17,26-28,34-35,38,44H,10-14,18-24H2,1-2H3,(H2,41,42,45).

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

1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea has a molecular weight of 667.85 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]urea is sourced from PubChem (CID 5018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).