2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde

C25H28N4O4 — CID 87717939

IUPAC2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C=O)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-27(2)24-16-22(18-6-5-7-21(14-18)32-3)26-29(25(24)31)23-15-20(9-8-19(23)17-30)28-10-12-33-13-11-28/h5-9,14-17H,4,10-13H2,1-3H3
InChIKeyHSTGWNHANPGOQO-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.01
Rot. Bonds7

About 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde

2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde (PubChem CID 87717939) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde.

Molecular Properties

Compound Name2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde
PubChem CID87717939
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde
SMILESCCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C=O)c1=O
InChIInChI=1S/C25H28N4O4/c1-4-27(2)24-16-22(18-6-5-7-21(14-18)32-3)26-29(25(24)31)23-15-20(9-8-19(23)17-30)28-10-12-33-13-11-28/h5-9,14-17H,4,10-13H2,1-3H3
InChIKeyHSTGWNHANPGOQO-UHFFFAOYSA-N
XLogP3.01
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde?
The IUPAC name of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde (CID 87717939) is 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde.
What is the SMILES notation for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde?
The canonical SMILES for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde is CCN(C)c1cc(-c2cccc(OC)c2)nn(-c2cc(N3CCOCC3)ccc2C=O)c1=O.
What is the InChIKey of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde?
The InChIKey is HSTGWNHANPGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-4-27(2)24-16-22(18-6-5-7-21(14-18)32-3)26-29(25(24)31)23-15-20(9-8-19(23)17-30)28-10-12-33-13-11-28/h5-9,14-17H,4,10-13H2,1-3H3.
What are the key properties of 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde?
2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde has a molecular weight of 448.52 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[ethyl(methyl)amino]-3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-4-morpholin-4-ylbenzaldehyde is sourced from PubChem (CID 87717939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).