(3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C31H38N4O3 — CID 56933166

About (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

(3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 56933166) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 56933166
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2cccc(OC)c21
• InChI: InChI=1S/C31H38N4O3/c1-37-17-7-16-35-30-27(11-5-12-28(30)38-2)33-31(35)25-10-6-15-34(21-25)29(36)20-26(32)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26H,6-7,10,15-17,19-21,32H2,1-2H3/t25-,26-/m1/s1
• InChIKey: OWWVOSZKNSYHGJ-CLJLJLNGSA-N
• XLogP: 4.90
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 56933166) is (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2cccc(OC)c21.

What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The InChIKey is OWWVOSZKNSYHGJ-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-37-17-7-16-35-30-27(11-5-12-28(30)38-2)33-31(35)25-10-6-15-34(21-25)29(36)20-26(32)19-22-13-14-23-8-3-4-9-24(23)18-22/h3-5,8-9,11-14,18,25-26H,6-7,10,15-17,19-21,32H2,1-2H3/t25-,26-/m1/s1.

What are the key properties of (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

(3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 514.67 g/mol, XLogP of 4.90, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(3R)-3-[7-methoxy-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 56933166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).