tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C31H35N5O5 — CID 77190919

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

tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 77190919) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 77190919
• Molecular Formula: C31H35N5O5
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.26
• IUPAC Name: tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C31H35N5O5/c1-31(2,3)41-30(38)32-24(16-20-10-11-21-7-4-5-8-22(21)15-20)17-28(37)35-14-6-9-23(19-35)29-33-26-13-12-25(36(39)40)18-27(26)34-29/h4-5,7-8,10-13,15,18,23-24H,6,9,14,16-17,19H2,1-3H3,(H,32,38)(H,33,34)
• InChIKey: RHDNRNRNLZMMGL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 130.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 77190919) is tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccc([N+](=O)[O-])cc3[nH]2)C1)Cc1ccc2ccccc2c1.

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

The InChIKey is RHDNRNRNLZMMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-31(2,3)41-30(38)32-24(16-20-10-11-21-7-4-5-8-22(21)15-20)17-28(37)35-14-6-9-23(19-35)29-33-26-13-12-25(36(39)40)18-27(26)34-29/h4-5,7-8,10-13,15,18,23-24H,6,9,14,16-17,19H2,1-3H3,(H,32,38)(H,33,34).

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

tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 557.65 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-naphthalen-2-yl-4-[3-(6-nitro-1H-benzimidazol-2-yl)piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77190919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).