ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate

C21H22N4O4 — CID 90840413

IUPACethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2cnnc(OCC)c2C1c1ccc(C#N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-5-28-20-19-15(11-23-25-20)24-12(3)17(21(26)29-6-2)18(19)14-8-7-13(10-22)9-16(14)27-4/h7-9,11,17-18H,5-6H2,1-4H3
InChIKeyGQJCVFLBKKEHHQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.17
Rot. Bonds6

About ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate

ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate (PubChem CID 90840413) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate
PubChem CID90840413
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2cnnc(OCC)c2C1c1ccc(C#N)cc1OC
InChIInChI=1S/C21H22N4O4/c1-5-28-20-19-15(11-23-25-20)24-12(3)17(21(26)29-6-2)18(19)14-8-7-13(10-22)9-16(14)27-4/h7-9,11,17-18H,5-6H2,1-4H3
InChIKeyGQJCVFLBKKEHHQ-UHFFFAOYSA-N
XLogP3.17
TPSA106.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate with MolForge

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Related Compounds

4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;ethane
CID 177026828
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 169436770
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;propanoic acid
CID 172970369
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
CID 59349645
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 172970343
4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-N,N-bis(trimethylsilyl)-1,4-dihydro-1,6-naphthyridine-3-carboxamide
CID 140801148
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1-nitroso-4H-1,6-naphthyridine-3-carboxamide
CID 172866470
2-isocyanoethyl (4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 176870998
[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate
CID 69091026
methanethiol;phenylmethoxycarbonyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026830
(2,5-dioxopyrrolidin-1-yl) 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 177026815
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,8-dimethyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;(4R)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-1,4-dihydro-1,6-naphthyridine-3-carboxamide;methane
CID 158231046

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate (CID 90840413) is ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate is CCOC(=O)C1C(C)=Nc2cnnc(OCC)c2C1c1ccc(C#N)cc1OC.
What is the InChIKey of ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate?
The InChIKey is GQJCVFLBKKEHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-5-28-20-19-15(11-23-25-20)24-12(3)17(21(26)29-6-2)18(19)14-8-7-13(10-22)9-16(14)27-4/h7-9,11,17-18H,5-6H2,1-4H3.
What are the key properties of ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate?
ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2-methyl-3,4-dihydropyrido[2,3-d]pyridazine-3-carboxylate is sourced from PubChem (CID 90840413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).