(3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

C31H38N4O3 — CID 66784278

About (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one

(3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 66784278) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 66784278
• Molecular Formula: C31H38N4O3
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.29
• IUPAC Name: (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc(CO)cc21
• InChI: InChI=1S/C31H38N4O3/c1-38-15-5-14-35-29-18-23(21-36)10-12-28(29)33-31(35)26-8-4-13-34(20-26)30(37)19-27(32)17-22-9-11-24-6-2-3-7-25(24)16-22/h2-3,6-7,9-12,16,18,26-27,36H,4-5,8,13-15,17,19-21,32H2,1H3/t26?,27-/m1/s1
• InChIKey: FGCLVBMESVYFPE-SSYAZFEXSA-N
• XLogP: 4.38
• TPSA: 93.61 Ų
• H-Bond Donors: 2
• 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	4.38
H-Bond Donors ≤ 5	2
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-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 66784278) is (3R)-3-amino-1-[3-[6-(hydroxymethyl)-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-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The canonical SMILES for (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc(CO)cc21.

What is the InChIKey of (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The InChIKey is FGCLVBMESVYFPE-SSYAZFEXSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-38-15-5-14-35-29-18-23(21-36)10-12-28(29)33-31(35)26-8-4-13-34(20-26)30(37)19-27(32)17-22-9-11-24-6-2-3-7-25(24)16-22/h2-3,6-7,9-12,16,18,26-27,36H,4-5,8,13-15,17,19-21,32H2,1H3/t26?,27-/m1/s1.

What are the key properties of (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

(3R)-3-amino-1-[3-[6-(hydroxymethyl)-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 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[3-[6-(hydroxymethyl)-1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 66784278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).