3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H32N6O2 — CID 54304920

About 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 54304920) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 54304920
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: N[C@@H](Cc1cccnc1)C(=O)N1CCCCC1N1CCC(n2c(=O)[nH]c3ccccc32)CC1
• InChI: InChI=1S/C25H32N6O2/c26-20(16-18-6-5-12-27-17-18)24(32)30-13-4-3-9-23(30)29-14-10-19(11-15-29)31-22-8-2-1-7-21(22)28-25(31)33/h1-2,5-8,12,17,19-20,23H,3-4,9-11,13-16,26H2,(H,28,33)/t20-,23?/m0/s1
• InChIKey: SGUXCYKPJQPOEO-AJZOCDQUSA-N
• XLogP: 2.27
• TPSA: 100.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 54304920) is 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is N[C@@H](Cc1cccnc1)C(=O)N1CCCCC1N1CCC(n2c(=O)[nH]c3ccccc32)CC1.

What is the InChIKey of 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is SGUXCYKPJQPOEO-AJZOCDQUSA-N. The full InChI is InChI=1S/C25H32N6O2/c26-20(16-18-6-5-12-27-17-18)24(32)30-13-4-3-9-23(30)29-14-10-19(11-15-29)31-22-8-2-1-7-21(22)28-25(31)33/h1-2,5-8,12,17,19-20,23H,3-4,9-11,13-16,26H2,(H,28,33)/t20-,23?/m0/s1.

What are the key properties of 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 448.57 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]piperidin-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 54304920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).