[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

C29H40N2O3 — CID 6695784

About [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6695784) has the molecular formula C29H40N2O3 and a molecular weight of 464.65 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6695784
• Molecular Formula: C29H40N2O3
• Molecular Weight: 464.65 g/mol
• Exact Mass: 464.30
• IUPAC Name: [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(CN)cc3)O2)C1
• InChI: InChI=1S/C29H40N2O3/c1-28(2)13-24-14-29(3,18-28)19-31(24)16-25-12-26(22-8-6-21(17-32)7-9-22)34-27(33-25)23-10-4-20(15-30)5-11-23/h4-11,24-27,32H,12-19,30H2,1-3H3/t24?,25-,26+,27+,29?/m0/s1
• InChIKey: YWBAZAUSHOKZFP-YFBHBLMNSA-N
• XLogP: 5.08
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6695784) is [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is CC1(C)CC2CC(C)(CN2C[C@@H]2C[C@H](c3ccc(CO)cc3)O[C@H](c3ccc(CN)cc3)O2)C1.

What is the InChIKey of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is YWBAZAUSHOKZFP-YFBHBLMNSA-N. The full InChI is InChI=1S/C29H40N2O3/c1-28(2)13-24-14-29(3,18-28)19-31(24)16-25-12-26(22-8-6-21(17-32)7-9-22)34-27(33-25)23-10-4-20(15-30)5-11-23/h4-11,24-27,32H,12-19,30H2,1-3H3/t24?,25-,26+,27+,29?/m0/s1.

What are the key properties of [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 464.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[4-(aminomethyl)phenyl]-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6695784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).