4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde

C22H25ClN2O4 — CID 166004335

IUPAC4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde
SMILESO=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1
InChIInChI=1S/C22H25ClN2O4/c23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21/h3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2/t18-,21?/m0/s1
InChIKeyOWOLQRAFXDUQPD-YMXDCFFPSA-N
MW416.91 g/mol
LogP4.25
Rot. Bonds7

About 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde

4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde (PubChem CID 166004335) has the molecular formula C22H25ClN2O4 and a molecular weight of 416.91 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde.

Molecular Properties

Compound Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde
PubChem CID166004335
Molecular FormulaC22H25ClN2O4
Molecular Weight416.91 g/mol
Exact Mass416.15
IUPAC Name4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde
SMILESO=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1
InChIInChI=1S/C22H25ClN2O4/c23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21/h3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2/t18-,21?/m0/s1
InChIKeyOWOLQRAFXDUQPD-YMXDCFFPSA-N
XLogP4.25
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167620117
CID 167620117
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(4-fluorobenzoyl)benzaldehyde
CID 156815130
methyl 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)benzoate
CID 156814660
[5-(3-chlorophenoxy)-2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 170313502
[4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]-(3-methylphenyl)methanone
CID 166683324
3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061
2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[(2E,4Z)-4-ethylhexa-2,4-dien-3-yl]oxybenzamide
CID 156814477
(2-chlorophenyl)-[3-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-4-(2-hydroxyethyl)phenyl]methanone
CID 156815577
4-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-N-(4-fluorophenyl)-3-(2-hydroxyethyl)benzamide
CID 166683343
2-[2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(2-ethylphenyl)sulfanylphenyl]ethanol
CID 166004260
[5-(6-chloro-5-ethylpyrimidin-4-yl)oxy-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
CID 156815318
2-[2-[3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-[hydroxy-(4-methylphenyl)methyl]phenyl]ethanol
CID 156815413

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde?
The IUPAC name of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde (CID 166004335) is 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde.
What is the SMILES notation for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde?
The canonical SMILES for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde is O=Cc1ccc(N2CC[C@H](Oc3ncccc3Cl)C2)c(COC2CCCCO2)c1.
What is the InChIKey of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde?
The InChIKey is OWOLQRAFXDUQPD-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H25ClN2O4/c23-19-4-3-9-24-22(19)29-18-8-10-25(13-18)20-7-6-16(14-26)12-17(20)15-28-21-5-1-2-11-27-21/h3-4,6-7,9,12,14,18,21H,1-2,5,8,10-11,13,15H2/t18-,21?/m0/s1.
What are the key properties of 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde?
4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde has a molecular weight of 416.91 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(oxan-2-yloxymethyl)benzaldehyde is sourced from PubChem (CID 166004335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).