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

C34H43N3O3 — CID 6695916

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

[4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6695916) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6695916
• Molecular Formula: C34H43N3O3
• Molecular Weight: 541.74 g/mol
• Exact Mass: 541.33
• IUPAC Name: [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4CN4CCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1
• InChI: InChI=1S/C34H43N3O3/c35-21-26-5-3-6-30(19-26)27-12-14-29(15-13-27)34-39-32(20-33(40-34)28-10-8-25(24-38)9-11-28)23-37-18-4-7-31(37)22-36-16-1-2-17-36/h3,5-6,8-15,19,31-34,38H,1-2,4,7,16-18,20-24,35H2/t31-,32-,33+,34+/m0/s1
• InChIKey: VZEWYMZNVBFTPJ-PSWJWLENSA-N
• XLogP: 5.41
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6695916) is [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

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

The canonical SMILES for [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is NCc1cccc(-c2ccc([C@@H]3O[C@H](CN4CCC[C@H]4CN4CCCC4)C[C@H](c4ccc(CO)cc4)O3)cc2)c1.

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

The InChIKey is VZEWYMZNVBFTPJ-PSWJWLENSA-N. The full InChI is InChI=1S/C34H43N3O3/c35-21-26-5-3-6-30(19-26)27-12-14-29(15-13-27)34-39-32(20-33(40-34)28-10-8-25(24-38)9-11-28)23-37-18-4-7-31(37)22-36-16-1-2-17-36/h3,5-6,8-15,19,31-34,38H,1-2,4,7,16-18,20-24,35H2/t31-,32-,33+,34+/m0/s1.

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

[4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 541.74 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,4R,6S)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6695916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).