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

C50H51N3O7 — CID 3274576

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

1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (PubChem CID 3274576) has the molecular formula C50H51N3O7 and a molecular weight of 805.97 g/mol. Its IUPAC name is 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• PubChem CID: 3274576
• Molecular Formula: C50H51N3O7
• Molecular Weight: 805.97 g/mol
• Exact Mass: 805.37
• IUPAC Name: 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea
• SMILES: COc1cc2c(cc1OC)CN(CC1OC(c3ccc(-c4cccc(CNC(=O)Nc5ccc(Oc6ccccc6)cc5)c4)cc3)OC(c3ccc(CO)cc3)C1C)CC2
• InChI: InChI=1S/C50H51N3O7/c1-33-47(31-53-25-24-40-27-45(56-2)46(57-3)28-41(40)30-53)59-49(60-48(33)37-14-12-34(32-54)13-15-37)38-18-16-36(17-19-38)39-9-7-8-35(26-39)29-51-50(55)52-42-20-22-44(23-21-42)58-43-10-5-4-6-11-43/h4-23,26-28,33,47-49,54H,24-25,29-32H2,1-3H3,(H2,51,52,55)
• InChIKey: QVBNTDIDJKVHCF-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 110.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.97
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea (CID 3274576) is 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea.

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

The canonical SMILES for 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is COc1cc2c(cc1OC)CN(CC1OC(c3ccc(-c4cccc(CNC(=O)Nc5ccc(Oc6ccccc6)cc5)c4)cc3)OC(c3ccc(CO)cc3)C1C)CC2.

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

The InChIKey is QVBNTDIDJKVHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N3O7/c1-33-47(31-53-25-24-40-27-45(56-2)46(57-3)28-41(40)30-53)59-49(60-48(33)37-14-12-34(32-54)13-15-37)38-18-16-36(17-19-38)39-9-7-8-35(26-39)29-51-50(55)52-42-20-22-44(23-21-42)58-43-10-5-4-6-11-43/h4-23,26-28,33,47-49,54H,24-25,29-32H2,1-3H3,(H2,51,52,55).

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

1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea has a molecular weight of 805.97 g/mol, XLogP of 9.83, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 3274576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).