[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone

C22H25N3O5 — CID 124877993

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone (PubChem CID 124877993) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone
• PubChem CID: 124877993
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone
• SMILES: O=C(c1cccnc1O[C@H]1CCOC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C22H25N3O5/c26-22(18-2-1-6-23-21(18)30-17-5-11-27-14-17)25-9-7-24(8-10-25)13-16-3-4-19-20(12-16)29-15-28-19/h1-4,6,12,17H,5,7-11,13-15H2/t17-/m0/s1
• InChIKey: WLJDRUOBPCSWPH-KRWDZBQOSA-N
• XLogP: 1.94
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone (CID 124877993) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone is O=C(c1cccnc1O[C@H]1CCOC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone?

The InChIKey is WLJDRUOBPCSWPH-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O5/c26-22(18-2-1-6-23-21(18)30-17-5-11-27-14-17)25-9-7-24(8-10-25)13-16-3-4-19-20(12-16)29-15-28-19/h1-4,6,12,17H,5,7-11,13-15H2/t17-/m0/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone has a molecular weight of 411.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[(3S)-oxolan-3-yl]oxy-3-pyridinyl]methanone is sourced from PubChem (CID 124877993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).