(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one

C33H40N4O2 — CID 66791573

About (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one (PubChem CID 66791573) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
• PubChem CID: 66791573
• Molecular Formula: C33H40N4O2
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.32
• IUPAC Name: (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
• SMILES: COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(C)cc4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C33H40N4O2/c1-24-10-14-26(15-11-24)27-16-12-25(13-17-27)21-29(34)22-32(38)36-18-5-7-28(23-36)33-35-30-8-3-4-9-31(30)37(33)19-6-20-39-2/h3-4,8-17,28-29H,5-7,18-23,34H2,1-2H3/t28-,29-/m1/s1
• InChIKey: JRZCFPDPPVIFAM-FQLXRVMXSA-N
• XLogP: 5.71
• TPSA: 73.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one?

The IUPAC name of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one (CID 66791573) is (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one?

The canonical SMILES for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(C)cc4)cc3)C2)nc2ccccc21.

What is the InChIKey of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one?

The InChIKey is JRZCFPDPPVIFAM-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-24-10-14-26(15-11-24)27-16-12-25(13-17-27)21-29(34)22-32(38)36-18-5-7-28(23-36)33-35-30-8-3-4-9-31(30)37(33)19-6-20-39-2/h3-4,8-17,28-29H,5-7,18-23,34H2,1-2H3/t28-,29-/m1/s1.

What are the key properties of (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one?

(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one has a molecular weight of 524.71 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one is sourced from PubChem (CID 66791573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).