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

C33H42N2O3 — CID 6688461

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

[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6688461) has the molecular formula C33H42N2O3 and a molecular weight of 514.71 g/mol. Its IUPAC name is [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6688461
• Molecular Formula: C33H42N2O3
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.32
• IUPAC Name: [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@@H]1[C@H](CN2CCCCCCC2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C33H42N2O3/c1-24-31(22-35-18-5-3-2-4-6-19-35)37-33(38-32(24)28-12-10-25(23-36)11-13-28)29-16-14-27(15-17-29)30-9-7-8-26(20-30)21-34/h7-17,20,24,31-33,36H,2-6,18-19,21-23,34H2,1H3/t24-,31+,32+,33+/m1/s1
• InChIKey: KRWFCCIYNDQNKI-VHCVMOHBSA-N
• XLogP: 6.36
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6688461) is [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1[C@H](CN2CCCCCCC2)O[C@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@@H]1c1ccc(CO)cc1.

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

The InChIKey is KRWFCCIYNDQNKI-VHCVMOHBSA-N. The full InChI is InChI=1S/C33H42N2O3/c1-24-31(22-35-18-5-3-2-4-6-19-35)37-33(38-32(24)28-12-10-25(23-36)11-13-28)29-16-14-27(15-17-29)30-9-7-8-26(20-30)21-34/h7-17,20,24,31-33,36H,2-6,18-19,21-23,34H2,1H3/t24-,31+,32+,33+/m1/s1.

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

[4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 514.71 g/mol, XLogP of 6.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,4S,5S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(azocan-1-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6688461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).