1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

C42H53N3O6 — CID 6692022

About 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (PubChem CID 6692022) has the molecular formula C42H53N3O6 and a molecular weight of 695.90 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• PubChem CID: 6692022
• Molecular Formula: C42H53N3O6
• Molecular Weight: 695.90 g/mol
• Exact Mass: 695.39
• IUPAC Name: 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea
• SMILES: COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3ccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2
• InChI: InChI=1S/C42H53N3O6/c1-26-38(24-45-13-12-34-17-36(48-2)37(49-3)18-35(34)23-45)50-40(51-39(26)32-8-6-28(25-46)7-9-32)33-10-4-27(5-11-33)22-43-41(47)44-42-19-29-14-30(20-42)16-31(15-29)21-42/h4-11,17-18,26,29-31,38-40,46H,12-16,19-25H2,1-3H3,(H2,43,44,47)/t26-,29?,30?,31?,38+,39+,40+,42?/m1/s1
• InChIKey: UOVASJKVPWFDEB-DPDADXHNSA-N
• XLogP: 6.81
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.90
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea (CID 6692022) is 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is COc1cc2c(cc1OC)CN(C[C@@H]1O[C@H](c3ccc(CNC(=O)NC45CC6CC(CC(C6)C4)C5)cc3)O[C@H](c3ccc(CO)cc3)[C@@H]1C)CC2.

What is the InChIKey of 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

The InChIKey is UOVASJKVPWFDEB-DPDADXHNSA-N. The full InChI is InChI=1S/C42H53N3O6/c1-26-38(24-45-13-12-34-17-36(48-2)37(49-3)18-35(34)23-45)50-40(51-39(26)32-8-6-28(25-46)7-9-32)33-10-4-27(5-11-33)22-43-41(47)44-42-19-29-14-30(20-42)16-31(15-29)21-42/h4-11,17-18,26,29-31,38-40,46H,12-16,19-25H2,1-3H3,(H2,43,44,47)/t26-,29?,30?,31?,38+,39+,40+,42?/m1/s1.

What are the key properties of 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea has a molecular weight of 695.90 g/mol, XLogP of 6.81, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[4-[(2R,4R,5S,6S)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]urea is sourced from PubChem (CID 6692022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).