[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C32H38N2O5 — CID 6695718

About [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6695718) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6695718
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C32H38N2O5/c33-20-27-3-1-2-4-29(27)24-9-11-26(12-10-24)31-38-28(19-30(39-31)25-7-5-23(22-35)6-8-25)21-34-15-13-32(14-16-34)36-17-18-37-32/h1-12,28,30-31,35H,13-22,33H2/t28-,30+,31+/m0/s1
• InChIKey: QVHAWQJCSJJRLM-FAOMPSFFSA-N
• XLogP: 4.69
• TPSA: 86.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6695718) is [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccccc1-c1ccc([C@@H]2O[C@H](CN3CCC4(CC3)OCCO4)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is QVHAWQJCSJJRLM-FAOMPSFFSA-N. The full InChI is InChI=1S/C32H38N2O5/c33-20-27-3-1-2-4-29(27)24-9-11-26(12-10-24)31-38-28(19-30(39-31)25-7-5-23(22-35)6-8-25)21-34-15-13-32(14-16-34)36-17-18-37-32/h1-12,28,30-31,35H,13-22,33H2/t28-,30+,31+/m0/s1.

What are the key properties of [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 530.67 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[4-[2-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6695718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).