[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

C21H27N3O4 — CID 7284106

IUPAC[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-14-8-7-9-15(2)23(14)20(26)16(3)28-21(27)18-12-13-19(25)24(22-18)17-10-5-4-6-11-17/h4-6,10-11,14-16H,7-9,12-13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyGSQLDYMMARYKPS-HRCADAONSA-N
MW385.46 g/mol
LogP2.89
Rot. Bonds4

About [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (PubChem CID 7284106) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
PubChem CID7284106
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
SMILESC[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1[C@@H](C)CCC[C@@H]1C
InChIInChI=1S/C21H27N3O4/c1-14-8-7-9-15(2)23(14)20(26)16(3)28-21(27)18-12-13-19(25)24(22-18)17-10-5-4-6-11-17/h4-6,10-11,14-16H,7-9,12-13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyGSQLDYMMARYKPS-HRCADAONSA-N
XLogP2.89
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 98766851
6-oxo-1-phenyl-N-propan-2-yl-4,5-dihydropyridazine-3-carboxamide
CID 3469498
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7284251
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 42975721
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18079161
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284096
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18091594
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700840
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 7284137
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 7649546
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate
CID 18140189
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866923

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate (CID 7284106) is [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is C[C@@H](OC(=O)C1=NN(c2ccccc2)C(=O)CC1)C(=O)N1[C@@H](C)CCC[C@@H]1C.
What is the InChIKey of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is GSQLDYMMARYKPS-HRCADAONSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14-8-7-9-15(2)23(14)20(26)16(3)28-21(27)18-12-13-19(25)24(22-18)17-10-5-4-6-11-17/h4-6,10-11,14-16H,7-9,12-13H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate?
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 6-oxo-1-phenyl-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 7284106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).