3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde

C18H20N2O3 — CID 121284057

IUPAC3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde
SMILESCOc1cc(O[C@H]2CCN(C)C2)nc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H20N2O3/c1-20-7-6-15(11-20)23-18-10-16(22-2)9-17(19-18)14-5-3-4-13(8-14)12-21/h3-5,8-10,12,15H,6-7,11H2,1-2H3/t15-/m0/s1
InChIKeyGXHMZSGZSAOPQY-HNNXBMFYSA-N
MW312.37 g/mol
LogP2.65
Rot. Bonds5

About 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde

3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde (PubChem CID 121284057) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde.

Molecular Properties

Compound Name3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde
PubChem CID121284057
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde
SMILESCOc1cc(O[C@H]2CCN(C)C2)nc(-c2cccc(C=O)c2)c1
InChIInChI=1S/C18H20N2O3/c1-20-7-6-15(11-20)23-18-10-16(22-2)9-17(19-18)14-5-3-4-13(8-14)12-21/h3-5,8-10,12,15H,6-7,11H2,1-2H3/t15-/m0/s1
InChIKeyGXHMZSGZSAOPQY-HNNXBMFYSA-N
XLogP2.65
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde?
The IUPAC name of 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde (CID 121284057) is 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde.
What is the SMILES notation for 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde?
The canonical SMILES for 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde is COc1cc(O[C@H]2CCN(C)C2)nc(-c2cccc(C=O)c2)c1.
What is the InChIKey of 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde?
The InChIKey is GXHMZSGZSAOPQY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-20-7-6-15(11-20)23-18-10-16(22-2)9-17(19-18)14-5-3-4-13(8-14)12-21/h3-5,8-10,12,15H,6-7,11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde?
3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde has a molecular weight of 312.37 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde is sourced from PubChem (CID 121284057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).