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

C33H42N4O2 — CID 66791549

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

(3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (PubChem CID 66791549) has the molecular formula C33H42N4O2 and a molecular weight of 526.73 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• PubChem CID: 66791549
• Molecular Formula: C33H42N4O2
• Molecular Weight: 526.73 g/mol
• Exact Mass: 526.33
• IUPAC Name: (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc4ccccc4c3)C2)nc2ccc(C(C)C)cc21
• InChI: InChI=1S/C33H42N4O2/c1-23(2)26-13-14-30-31(20-26)37(16-7-17-39-3)33(35-30)28-10-6-15-36(22-28)32(38)21-29(34)19-24-11-12-25-8-4-5-9-27(25)18-24/h4-5,8-9,11-14,18,20,23,28-29H,6-7,10,15-17,19,21-22,34H2,1-3H3/t28?,29-/m1/s1
• InChIKey: JPDJHWQDQOEFED-YPJJGMIRSA-N
• XLogP: 6.02
• 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	526.73
LogP ≤ 5	6.02
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-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

The IUPAC name of (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one (CID 66791549) is (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one.

What is the SMILES notation for (3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one?

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

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

The InChIKey is JPDJHWQDQOEFED-YPJJGMIRSA-N. The full InChI is InChI=1S/C33H42N4O2/c1-23(2)26-13-14-30-31(20-26)37(16-7-17-39-3)33(35-30)28-10-6-15-36(22-28)32(38)21-29(34)19-24-11-12-25-8-4-5-9-27(25)18-24/h4-5,8-9,11-14,18,20,23,28-29H,6-7,10,15-17,19,21-22,34H2,1-3H3/t28?,29-/m1/s1.

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

(3R)-3-amino-1-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one has a molecular weight of 526.73 g/mol, XLogP of 6.02, 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-[3-[1-(3-methoxypropyl)-6-propan-2-ylbenzimidazol-2-yl]piperidin-1-yl]-4-naphthalen-2-ylbutan-1-one is sourced from PubChem (CID 66791549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).