[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

C22H24ClN3O4 — CID 57391725

IUPAC[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc3c(c2)OCO3)c2cccnc2Cl)C1
InChIInChI=1S/C22H24ClN3O4/c23-21-17(5-4-8-24-21)20(15-6-7-18-19(11-15)29-14-28-18)30-16-12-26(13-16)22(27)25-9-2-1-3-10-25/h4-8,11,16,20H,1-3,9-10,12-14H2
InChIKeyHLHBATTXPJZIRB-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.86
Rot. Bonds4

About [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone

[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (PubChem CID 57391725) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
PubChem CID57391725
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC Name[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CC(OC(c2ccc3c(c2)OCO3)c2cccnc2Cl)C1
InChIInChI=1S/C22H24ClN3O4/c23-21-17(5-4-8-24-21)20(15-6-7-18-19(11-15)29-14-28-18)30-16-12-26(13-16)22(27)25-9-2-1-3-10-25/h4-8,11,16,20H,1-3,9-10,12-14H2
InChIKeyHLHBATTXPJZIRB-UHFFFAOYSA-N
XLogP3.86
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone (CID 57391725) is [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CC(OC(c2ccc3c(c2)OCO3)c2cccnc2Cl)C1.
What is the InChIKey of [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is HLHBATTXPJZIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c23-21-17(5-4-8-24-21)20(15-6-7-18-19(11-15)29-14-28-18)30-16-12-26(13-16)22(27)25-9-2-1-3-10-25/h4-8,11,16,20H,1-3,9-10,12-14H2.
What are the key properties of [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone?
[3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 429.90 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-benzodioxol-5-yl-(2-chloro-3-pyridinyl)methoxy]azetidin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 57391725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).