tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate

C34H42N4O3 — CID 77190893

About tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 77190893) has the molecular formula C34H42N4O3 and a molecular weight of 554.74 g/mol. Its IUPAC name is tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 77190893
• Molecular Formula: C34H42N4O3
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.33
• IUPAC Name: tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)c1ccc2nc(C3CCCN(C(=O)CC(Cc4ccc5ccccc5c4)NC(=O)OC(C)(C)C)C3)[nH]c2c1
• InChI: InChI=1S/C34H42N4O3/c1-22(2)25-14-15-29-30(19-25)37-32(36-29)27-11-8-16-38(21-27)31(39)20-28(35-33(40)41-34(3,4)5)18-23-12-13-24-9-6-7-10-26(24)17-23/h6-7,9-10,12-15,17,19,22,27-28H,8,11,16,18,20-21H2,1-5H3,(H,35,40)(H,36,37)
• InChIKey: PXCYKXVIGHAKDR-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate (CID 77190893) is tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate is CC(C)c1ccc2nc(C3CCCN(C(=O)CC(Cc4ccc5ccccc5c4)NC(=O)OC(C)(C)C)C3)[nH]c2c1.

What is the InChIKey of tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is PXCYKXVIGHAKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O3/c1-22(2)25-14-15-29-30(19-25)37-32(36-29)27-11-8-16-38(21-27)31(39)20-28(35-33(40)41-34(3,4)5)18-23-12-13-24-9-6-7-10-26(24)17-23/h6-7,9-10,12-15,17,19,22,27-28H,8,11,16,18,20-21H2,1-5H3,(H,35,40)(H,36,37).

What are the key properties of tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 554.74 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-naphthalen-2-yl-4-oxo-4-[3-(6-propan-2-yl-1H-benzimidazol-2-yl)piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 77190893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).