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

C35H45N3O4 — CID 6680840

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

1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (PubChem CID 6680840) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• PubChem CID: 6680840
• Molecular Formula: C35H45N3O4
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.34
• IUPAC Name: 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea
• SMILES: CCNC(=O)NCc1ccc(C2O[C@H](CN3CCCCCCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C35H45N3O4/c1-2-36-35(40)37-23-26-13-19-30(20-14-26)34-41-31(24-38-21-9-4-3-5-10-22-38)32(28-11-7-6-8-12-28)33(42-34)29-17-15-27(25-39)16-18-29/h6-8,11-20,31-34,39H,2-5,9-10,21-25H2,1H3,(H2,36,37,40)/t31-,32-,33+,34?/m1/s1
• InChIKey: BDWGTIRKNHUKLQ-HBQPKYPGSA-N
• XLogP: 6.20
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea (CID 6680840) is 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea.

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

The canonical SMILES for 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is CCNC(=O)NCc1ccc(C2O[C@H](CN3CCCCCCC3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is BDWGTIRKNHUKLQ-HBQPKYPGSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-2-36-35(40)37-23-26-13-19-30(20-14-26)34-41-31(24-38-21-9-4-3-5-10-22-38)32(28-11-7-6-8-12-28)33(42-34)29-17-15-27(25-39)16-18-29/h6-8,11-20,31-34,39H,2-5,9-10,21-25H2,1H3,(H2,36,37,40)/t31-,32-,33+,34?/m1/s1.

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

1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea has a molecular weight of 571.76 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-3-ethylurea is sourced from PubChem (CID 6680840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).