3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C30H34N4O4 — CID 6680069

About 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 6680069) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 6680069
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Nc1cccc(C2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C30H34N4O4/c31-23-5-3-4-22(16-23)29-37-25(17-28(38-29)21-10-8-20(19-35)9-11-21)18-33-14-12-24(13-15-33)34-27-7-2-1-6-26(27)32-30(34)36/h1-11,16,24-25,28-29,35H,12-15,17-19,31H2,(H,32,36)/t25-,28+,29?/m0/s1
• InChIKey: YVNKIYQNNRUTGZ-FFJXNCCFSA-N
• XLogP: 4.29
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 6680069) is 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Nc1cccc(C2O[C@H](CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is YVNKIYQNNRUTGZ-FFJXNCCFSA-N. The full InChI is InChI=1S/C30H34N4O4/c31-23-5-3-4-22(16-23)29-37-25(17-28(38-29)21-10-8-20(19-35)9-11-21)18-33-14-12-24(13-15-33)34-27-7-2-1-6-26(27)32-30(34)36/h1-11,16,24-25,28-29,35H,12-15,17-19,31H2,(H,32,36)/t25-,28+,29?/m0/s1.

What are the key properties of 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 514.63 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[(4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 6680069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).