[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate

C23H31N3O4 — CID 39905893

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CCC2=O)c1
InChIInChI=1S/C23H31N3O4/c1-14-9-10-16(3)20(13-14)26-21(27)12-11-19(25-26)23(29)30-17(4)22(28)24-18-8-6-5-7-15(18)2/h9-10,13,15,17-18H,5-8,11-12H2,1-4H3,(H,24,28)/t15-,17+,18+/m0/s1
InChIKeyGSGVHHVLWDPDBS-CGTJXYLNSA-N
MW413.52 g/mol
LogP3.41
Rot. Bonds5

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

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 39905893) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID39905893
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CCC2=O)c1
InChIInChI=1S/C23H31N3O4/c1-14-9-10-16(3)20(13-14)26-21(27)12-11-19(25-26)23(29)30-17(4)22(28)24-18-8-6-5-7-15(18)2/h9-10,13,15,17-18H,5-8,11-12H2,1-4H3,(H,24,28)/t15-,17+,18+/m0/s1
InChIKeyGSGVHHVLWDPDBS-CGTJXYLNSA-N
XLogP3.41
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-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
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 41052013
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925391
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 11925388
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
1-(2,5-dimethylphenyl)-6-oxo-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-4,5-dihydropyridazine-3-carboxamide
CID 35227922
N-[(1S)-1-cyclopropylethyl]-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97005499
2-(2,5-dimethylphenyl)-6-[(3S)-3-methylpiperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 33234783
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527180
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 39905893) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is Cc1ccc(C)c(N2N=C(C(=O)O[C@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CCC2=O)c1.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is GSGVHHVLWDPDBS-CGTJXYLNSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-14-9-10-16(3)20(13-14)26-21(27)12-11-19(25-26)23(29)30-17(4)22(28)24-18-8-6-5-7-15(18)2/h9-10,13,15,17-18H,5-8,11-12H2,1-4H3,(H,24,28)/t15-,17+,18+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 39905893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).