ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C21H26N4O4 — CID 51369799

IUPACethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)NCc3ccc(C)c(C)c3)c(=O)cc2C1
InChIInChI=1S/C21H26N4O4/c1-4-29-21(28)24-8-7-18-17(12-24)10-20(27)25(23-18)13-19(26)22-11-16-6-5-14(2)15(3)9-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,26)
InChIKeyMBRJFEWQIDMXCK-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 51369799) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID51369799
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nameethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)NCc3ccc(C)c(C)c3)c(=O)cc2C1
InChIInChI=1S/C21H26N4O4/c1-4-29-21(28)24-8-7-18-17(12-24)10-20(27)25(23-18)13-19(26)22-11-16-6-5-14(2)15(3)9-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,26)
InChIKeyMBRJFEWQIDMXCK-UHFFFAOYSA-N
XLogP1.69
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 51369808
ethyl 2-[2-[2-(3,4-diethoxyphenyl)ethylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 83273681
ethyl 2-[2-(3-chloroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 51369781
ethyl 3-oxo-2-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 75510653
2-methyl-N-[(4-methylphenyl)methyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxamide
CID 91894577
N-[(3,4-dimethylphenyl)methyl]-2-[2-(4-ethoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 46857576
ethyl 5-[(3-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112528300
3,4-dimethyl-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]benzamide
CID 122277173
ethyl 5-[(4-methoxyphenyl)methylcarbamoyl]-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 112522018
2-(6-acetyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-2-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 83272210
2-(6-acetyl-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-2-yl)-N-(3,5-difluorophenyl)acetamide
CID 83272211
N-ethyl-2-(3-oxo-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-2-yl)acetamide
CID 63254073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 51369799) is ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CCOC(=O)N1CCc2nn(CC(=O)NCc3ccc(C)c(C)c3)c(=O)cc2C1.
What is the InChIKey of ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is MBRJFEWQIDMXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-29-21(28)24-8-7-18-17(12-24)10-20(27)25(23-18)13-19(26)22-11-16-6-5-14(2)15(3)9-16/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,26).
What are the key properties of ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 51369799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).