3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal

C23H30N2O4 — CID 126587682

IUPAC3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal
SMILESCNc1c(CCC=O)cc(-c2cc(C)c(=O)n(C)c2)cc1OCC1CCOCC1
InChIInChI=1S/C23H30N2O4/c1-16-11-20(14-25(3)23(16)27)19-12-18(5-4-8-26)22(24-2)21(13-19)29-15-17-6-9-28-10-7-17/h8,11-14,17,24H,4-7,9-10,15H2,1-3H3
InChIKeyUFLRDGNUHZFZGZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.34
Rot. Bonds8

About 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal

3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal (PubChem CID 126587682) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal
PubChem CID126587682
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal
SMILESCNc1c(CCC=O)cc(-c2cc(C)c(=O)n(C)c2)cc1OCC1CCOCC1
InChIInChI=1S/C23H30N2O4/c1-16-11-20(14-25(3)23(16)27)19-12-18(5-4-8-26)22(24-2)21(13-19)29-15-17-6-9-28-10-7-17/h8,11-14,17,24H,4-7,9-10,15H2,1-3H3
InChIKeyUFLRDGNUHZFZGZ-UHFFFAOYSA-N
XLogP3.34
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal?
The IUPAC name of 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal (CID 126587682) is 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal.
What is the SMILES notation for 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal?
The canonical SMILES for 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal is CNc1c(CCC=O)cc(-c2cc(C)c(=O)n(C)c2)cc1OCC1CCOCC1.
What is the InChIKey of 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal?
The InChIKey is UFLRDGNUHZFZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-16-11-20(14-25(3)23(16)27)19-12-18(5-4-8-26)22(24-2)21(13-19)29-15-17-6-9-28-10-7-17/h8,11-14,17,24H,4-7,9-10,15H2,1-3H3.
What are the key properties of 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal?
3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal has a molecular weight of 398.50 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,5-dimethyl-6-oxo-3-pyridinyl)-2-(methylamino)-3-(oxan-4-ylmethoxy)phenyl]propanal is sourced from PubChem (CID 126587682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).