[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

C33H40N2O5 — CID 6684326

About [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6684326) has the molecular formula C33H40N2O5 and a molecular weight of 544.69 g/mol. Its IUPAC name is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6684326
• Molecular Formula: C33H40N2O5
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.29
• IUPAC Name: [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@H]1c1ccc(CO)cc1
• InChI: InChI=1S/C33H40N2O5/c1-23-30(21-35-15-13-33(14-16-35)37-17-18-38-33)39-32(40-31(23)27-7-5-24(22-36)6-8-27)28-11-9-26(10-12-28)29-4-2-3-25(19-29)20-34/h2-12,19,23,30-32,36H,13-18,20-22,34H2,1H3/t23-,30+,31+,32+/m0/s1
• InChIKey: KSUVMKQYPFHOTH-RJTFWAQASA-N
• XLogP: 4.93
• TPSA: 86.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol (CID 6684326) is [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is C[C@H]1[C@@H](CN2CCC3(CC2)OCCO3)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O[C@H]1c1ccc(CO)cc1.

What is the InChIKey of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is KSUVMKQYPFHOTH-RJTFWAQASA-N. The full InChI is InChI=1S/C33H40N2O5/c1-23-30(21-35-15-13-33(14-16-35)37-17-18-38-33)39-32(40-31(23)27-7-5-24(22-36)6-8-27)28-11-9-26(10-12-28)29-4-2-3-25(19-29)20-34/h2-12,19,23,30-32,36H,13-18,20-22,34H2,1H3/t23-,30+,31+,32+/m0/s1.

What are the key properties of [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 544.69 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,5R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-5-methyl-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6684326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).