[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate

C33H35N3O4 — CID 101219103

IUPAC[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate
SMILESC[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C33H35N3O4/c1-22-17-20-28(36-32(39)34(31(38)35(22)36)26-13-5-4-6-14-26)30(37)40-29-16-10-9-15-27(29)33(2,3)25-19-18-23-11-7-8-12-24(23)21-25/h4-8,11-14,17-22,27-29H,9-10,15-16H2,1-3H3/t22-,27-,28-,29-/m0/s1
InChIKeyCLJCXOWCUZBHLI-OCDVNBFTSA-N
MW537.66 g/mol
LogP5.71
Rot. Bonds5

About [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate

[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate (PubChem CID 101219103) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate.

Molecular Properties

Compound Name[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate
PubChem CID101219103
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate
SMILESC[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)n2c(=O)n(-c3ccccc3)c(=O)n21
InChIInChI=1S/C33H35N3O4/c1-22-17-20-28(36-32(39)34(31(38)35(22)36)26-13-5-4-6-14-26)30(37)40-29-16-10-9-15-27(29)33(2,3)25-19-18-23-11-7-8-12-24(23)21-25/h4-8,11-14,17-22,27-29H,9-10,15-16H2,1-3H3/t22-,27-,28-,29-/m0/s1
InChIKeyCLJCXOWCUZBHLI-OCDVNBFTSA-N
XLogP5.71
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (3S,6S)-6-methyl-3,6-dihydro-1,2-dioxine-3-carboxylate
CID 11101308
[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (Z)-2-benzamidobut-2-enoate
CID 10624170
CID 11343194
CID 11343194
[(1S,2R)-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] 2-oxo-2-phenylacetate
CID 15833965
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
CID 122404202
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxocyclopentane-1-carboxylate
CID 102051706
[(1R,2S,5R)-5-methyl-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] 2-(dimethoxymethyl)-2-hydroxy-1,3-dimethyl-4-oxocyclohexane-1-carboxylate
CID 10885882
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[2-(2-phenylpropan-2-yl)cyclohexyl] (2R,4S)-2-[dimethyl(phenyl)silyl]-4-hydroxy-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101206922
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate?
The IUPAC name of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate (CID 101219103) is [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate.
What is the SMILES notation for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate?
The canonical SMILES for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate is C[C@H]1C=C[C@@H](C(=O)O[C@H]2CCCC[C@@H]2C(C)(C)c2ccc3ccccc3c2)n2c(=O)n(-c3ccccc3)c(=O)n21.
What is the InChIKey of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate?
The InChIKey is CLJCXOWCUZBHLI-OCDVNBFTSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-22-17-20-28(36-32(39)34(31(38)35(22)36)26-13-5-4-6-14-26)30(37)40-29-16-10-9-15-27(29)33(2,3)25-19-18-23-11-7-8-12-24(23)21-25/h4-8,11-14,17-22,27-29H,9-10,15-16H2,1-3H3/t22-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate?
[(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2-naphthalen-2-ylpropan-2-yl)cyclohexyl] (5S,8S)-8-methyl-1,3-dioxo-2-phenyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxylate is sourced from PubChem (CID 101219103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).