3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

C21H27N3O6 — CID 13341498

IUPAC3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CC(=O)N2CCCC(C(=O)O)N2C1=O
InChIInChI=1S/C21H27N3O6/c1-2-30-21(29)15(11-10-14-7-4-3-5-8-14)22-16-13-18(25)23-12-6-9-17(20(27)28)24(23)19(16)26/h3-5,7-8,15-17,22H,2,6,9-13H2,1H3,(H,27,28)
InChIKeyKQRKCIXAMASMDA-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.73
Rot. Bonds8

About 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (PubChem CID 13341498) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.

Molecular Properties

Compound Name3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
PubChem CID13341498
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
SMILESCCOC(=O)C(CCc1ccccc1)NC1CC(=O)N2CCCC(C(=O)O)N2C1=O
InChIInChI=1S/C21H27N3O6/c1-2-30-21(29)15(11-10-14-7-4-3-5-8-14)22-16-13-18(25)23-12-6-9-17(20(27)28)24(23)19(16)26/h3-5,7-8,15-17,22H,2,6,9-13H2,1H3,(H,27,28)
InChIKeyKQRKCIXAMASMDA-UHFFFAOYSA-N
XLogP0.73
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid with MolForge

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Related Compounds

(4S,7S)-7-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394052
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-(4-phenylphenyl)butan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid;hydrobromide
CID 70394140
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508
(3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 18597429
(4S,7S)-7-[[(2S)-1-ethoxy-5-methyl-1-oxohexan-2-yl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylic acid
CID 13341517
(4S,7S)-7-[[(2S)-1-ethoxy-4-(4-nitrophenyl)-1-oxobutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 22838837
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
7-[(1-carboxy-3-phenylpropyl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrate
CID 146160118
[(1S)-1-propan-2-yloxycarbonyloxyethyl] 7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylate
CID 89303239

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The IUPAC name of 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (CID 13341498) is 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.
What is the SMILES notation for 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The canonical SMILES for 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is CCOC(=O)C(CCc1ccccc1)NC1CC(=O)N2CCCC(C(=O)O)N2C1=O.
What is the InChIKey of 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
The InChIKey is KQRKCIXAMASMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-2-30-21(29)15(11-10-14-7-4-3-5-8-14)22-16-13-18(25)23-12-6-9-17(20(27)28)24(23)19(16)26/h3-5,7-8,15-17,22H,2,6,9-13H2,1H3,(H,27,28).
What are the key properties of 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?
3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid has a molecular weight of 417.46 g/mol, XLogP of 0.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-1,4-dioxo-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is sourced from PubChem (CID 13341498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).