[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C21H24N4O4 — CID 18079161

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H24N4O4/c1-15(19(27)23-21(14-22)12-6-3-7-13-21)29-20(28)17-10-11-18(26)25(24-17)16-8-4-2-5-9-16/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,23,27)
InChIKeyUXHHQKOXXMFIPQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.44
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 18079161) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID18079161
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESCC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H24N4O4/c1-15(19(27)23-21(14-22)12-6-3-7-13-21)29-20(28)17-10-11-18(26)25(24-17)16-8-4-2-5-9-16/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,23,27)
InChIKeyUXHHQKOXXMFIPQ-UHFFFAOYSA-N
XLogP2.44
TPSA111.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 98766851
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 42975721
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284096
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284106
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725085
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18091594
6-oxo-1-phenyl-N-propan-2-yl-4,5-dihydropyridazine-3-carboxamide
CID 3469498
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814385
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 7812266
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789501

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 18079161) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is CC(OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is UXHHQKOXXMFIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15(19(27)23-21(14-22)12-6-3-7-13-21)29-20(28)17-10-11-18(26)25(24-17)16-8-4-2-5-9-16/h2,4-5,8-9,15H,3,6-7,10-13H2,1H3,(H,23,27).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 18079161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).