2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C32H33N5O3 — CID 67177030

About 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67177030) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67177030
• Molecular Formula: C32H33N5O3
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.26
• IUPAC Name: 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: O=C(OCCN(Cc1ccccc1)Cc1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C32H33N5O3/c38-31-34-29-12-6-7-13-30(29)37(31)26-15-18-36(19-16-26)32(39)40-21-20-35(22-24-8-2-1-3-9-24)23-25-14-17-33-28-11-5-4-10-27(25)28/h1-14,17,26H,15-16,18-23H2,(H,34,38)
• InChIKey: CFNTUMWGFBWARU-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 83.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67177030) is 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is O=C(OCCN(Cc1ccccc1)Cc1ccnc2ccccc12)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is CFNTUMWGFBWARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c38-31-34-29-12-6-7-13-30(29)37(31)26-15-18-36(19-16-26)32(39)40-21-20-35(22-24-8-2-1-3-9-24)23-25-14-17-33-28-11-5-4-10-27(25)28/h1-14,17,26H,15-16,18-23H2,(H,34,38).

What are the key properties of 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 535.65 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl(quinolin-4-ylmethyl)amino]ethyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67177030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).