[4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

C25H40N4O2 — CID 96577997

About [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone

[4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (PubChem CID 96577997) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
• PubChem CID: 96577997
• Molecular Formula: C25H40N4O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.32
• IUPAC Name: [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
• SMILES: COCCC1CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)CC1
• InChI: InChI=1S/C25H40N4O2/c1-31-17-10-21-6-15-28(16-7-21)25(30)23-5-3-12-29(20-23)24-8-13-27(14-9-24)19-22-4-2-11-26-18-22/h2,4,11,18,21,23-24H,3,5-10,12-17,19-20H2,1H3/t23-/m0/s1
• InChIKey: CLPIBQDTRJRLAR-QHCPKHFHSA-N
• XLogP: 3.03
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The IUPAC name of [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone (CID 96577997) is [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone.

What is the SMILES notation for [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The canonical SMILES for [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is COCCC1CCN(C(=O)[C@H]2CCCN(C3CCN(Cc4cccnc4)CC3)C2)CC1.

What is the InChIKey of [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

The InChIKey is CLPIBQDTRJRLAR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-31-17-10-21-6-15-28(16-7-21)25(30)23-5-3-12-29(20-23)24-8-13-27(14-9-24)19-22-4-2-11-26-18-22/h2,4,11,18,21,23-24H,3,5-10,12-17,19-20H2,1H3/t23-/m0/s1.

What are the key properties of [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone?

[4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone has a molecular weight of 428.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methoxyethyl)piperidin-1-yl]-[(3S)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 96577997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).