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

C32H39N3O6 — CID 4163139

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

1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 4163139) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 4163139
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(C2OC(CN3CCc4cc(OC)c(OC)cc4C3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C32H39N3O6/c1-4-33-32(37)34-26-7-5-6-24(14-26)31-40-27(17-28(41-31)22-10-8-21(20-36)9-11-22)19-35-13-12-23-15-29(38-2)30(39-3)16-25(23)18-35/h5-11,14-16,27-28,31,36H,4,12-13,17-20H2,1-3H3,(H2,33,34,37)
• InChIKey: FQXWQHUKHAJUAM-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 4163139) is 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

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

The canonical SMILES for 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C2OC(CN3CCc4cc(OC)c(OC)cc4C3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is FQXWQHUKHAJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-4-33-32(37)34-26-7-5-6-24(14-26)31-40-27(17-28(41-31)22-10-8-21(20-36)9-11-22)19-35-13-12-23-15-29(38-2)30(39-3)16-25(23)18-35/h5-11,14-16,27-28,31,36H,4,12-13,17-20H2,1-3H3,(H2,33,34,37).

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

1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 561.68 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 4163139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).