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

C33H41N3O6 — CID 6697558

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

1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 6697558) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 6697558
• Molecular Formula: C33H41N3O6
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.30
• IUPAC Name: 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCc4cc(OC)c(OC)cc4C3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C33H41N3O6/c1-4-34-33(38)35-18-22-5-11-25(12-6-22)32-41-28(17-29(42-32)24-9-7-23(21-37)8-10-24)20-36-14-13-26-15-30(39-2)31(40-3)16-27(26)19-36/h5-12,15-16,28-29,32,37H,4,13-14,17-21H2,1-3H3,(H2,34,35,38)/t28-,29+,32+/m0/s1
• InChIKey: ISILVCWTEVJIAO-NPLMNSEMSA-N
• XLogP: 4.62
• TPSA: 101.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 6697558) is 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc([C@@H]2O[C@H](CN3CCc4cc(OC)c(OC)cc4C3)C[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is ISILVCWTEVJIAO-NPLMNSEMSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-4-34-33(38)35-18-22-5-11-25(12-6-22)32-41-28(17-29(42-32)24-9-7-23(21-37)8-10-24)20-36-14-13-26-15-30(39-2)31(40-3)16-27(26)19-36/h5-12,15-16,28-29,32,37H,4,13-14,17-21H2,1-3H3,(H2,34,35,38)/t28-,29+,32+/m0/s1.

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

1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 575.71 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(2S,4S,6R)-4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 6697558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).