1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

C34H43N3O4 — CID 6681170

About 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea

1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (PubChem CID 6681170) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• PubChem CID: 6681170
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1cccc(C2O[C@H](CN3CCCCCCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C34H43N3O4/c1-2-35-34(39)36-29-15-11-14-28(22-29)33-40-30(23-37-20-9-4-3-5-10-21-37)31(26-12-7-6-8-13-26)32(41-33)27-18-16-25(24-38)17-19-27/h6-8,11-19,22,30-33,38H,2-5,9-10,20-21,23-24H2,1H3,(H2,35,36,39)/t30-,31-,32+,33?/m1/s1
• InChIKey: ZTGOINZTDYTZPI-JOYOFOISSA-N
• XLogP: 6.53
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea (CID 6681170) is 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1cccc(C2O[C@H](CN3CCCCCCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

The InChIKey is ZTGOINZTDYTZPI-JOYOFOISSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-2-35-34(39)36-29-15-11-14-28(22-29)33-40-30(23-37-20-9-4-3-5-10-21-37)31(26-12-7-6-8-13-26)32(41-33)27-18-16-25(24-38)17-19-27/h6-8,11-19,22,30-33,38H,2-5,9-10,20-21,23-24H2,1H3,(H2,35,36,39)/t30-,31-,32+,33?/m1/s1.

What are the key properties of 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea?

1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea has a molecular weight of 557.74 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 6681170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).