[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

C23H37N5O — CID 95455721

About [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (PubChem CID 95455721) has the molecular formula C23H37N5O and a molecular weight of 399.58 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
• PubChem CID: 95455721
• Molecular Formula: C23H37N5O
• Molecular Weight: 399.58 g/mol
• Exact Mass: 399.30
• IUPAC Name: [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
• SMILES: NCC1CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)CC1
• InChI: InChI=1S/C23H37N5O/c24-15-19-5-13-27(14-6-19)23(29)21-4-2-10-28(18-21)22-7-11-26(12-8-22)17-20-3-1-9-25-16-20/h1,3,9,16,19,21-22H,2,4-8,10-15,17-18,24H2/t21-/m0/s1
• InChIKey: ZELJQDKVJKGZPX-NRFANRHFSA-N
• XLogP: 1.96
• TPSA: 65.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.58
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (CID 95455721) is [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is NCC1CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)CC1.

What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The InChIKey is ZELJQDKVJKGZPX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H37N5O/c24-15-19-5-13-27(14-6-19)23(29)21-4-2-10-28(18-21)22-7-11-26(12-8-22)17-20-3-1-9-25-16-20/h1,3,9,16,19,21-22H,2,4-8,10-15,17-18,24H2/t21-/m0/s1.

What are the key properties of [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

[4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 399.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 95455721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).