1-[4-[(2R,4R,6S)-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 6708131

About 1-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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 6708131) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 1-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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: 6708131
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 1-[4-[(2R,4R,6S)-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)Nc1ccc([C@H]2O[C@@H](CN3CCc4cc(OC)c(OC)cc4C3)C[C@@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H39N3O6/c1-4-33-32(37)34-26-11-9-23(10-12-26)31-40-27(17-28(41-31)22-7-5-21(20-36)6-8-22)19-35-14-13-24-15-29(38-2)30(39-3)16-25(24)18-35/h5-12,15-16,27-28,31,36H,4,13-14,17-20H2,1-3H3,(H2,33,34,37)/t27-,28+,31+/m1/s1
• InChIKey: MBJYFBXRBRURET-XHWIWGEHSA-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-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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 6708131) is 1-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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)Nc1ccc([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-[(2R,4R,6S)-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 MBJYFBXRBRURET-XHWIWGEHSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-4-33-32(37)34-26-11-9-23(10-12-26)31-40-27(17-28(41-31)22-7-5-21(20-36)6-8-22)19-35-14-13-24-15-29(38-2)30(39-3)16-25(24)18-35/h5-12,15-16,27-28,31,36H,4,13-14,17-20H2,1-3H3,(H2,33,34,37)/t27-,28+,31+/m1/s1.

What are the key properties of 1-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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-[4-[(2R,4R,6S)-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 6708131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).