5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one

C25H28N2O2 — CID 102157924

IUPAC5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
SMILESCC1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H28N2O2/c1-16-18-11-12-19(13-18)23(16)24(29)27-22(28)14-25(2,3)26(27)15-20-9-6-8-17-7-4-5-10-21(17)20/h4-12,16,18-19,23H,13-15H2,1-3H3/t16?,18-,19+,23-/m0/s1
InChIKeyZIVPONDWTFINNB-CCMUDBCXSA-N
MW388.51 g/mol
LogP4.55
Rot. Bonds3

About 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one

5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one (PubChem CID 102157924) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
PubChem CID102157924
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one
SMILESCC1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12
InChIInChI=1S/C25H28N2O2/c1-16-18-11-12-19(13-18)23(16)24(29)27-22(28)14-25(2,3)26(27)15-20-9-6-8-17-7-4-5-10-21(17)20/h4-12,16,18-19,23H,13-15H2,1-3H3/t16?,18-,19+,23-/m0/s1
InChIKeyZIVPONDWTFINNB-CCMUDBCXSA-N
XLogP4.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-1-oxopentan-3-yl]propanedinitrile
CID 134951617
2-[(3S)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxopyrazolidin-1-yl]-5-methyl-1-oxohexan-3-yl]propanedinitrile
CID 134951620
1-(2-methylcyclopropyl)-2-naphthalen-1-ylethanone
CID 61055472
(E)-1-[3,3-dimethyl-2-(naphthalen-1-ylmethyl)pyrazolidin-1-yl]but-2-en-1-one
CID 11381287
N-[(3S)-1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]acetamide
CID 26315441
(3S,4S)-4-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-3-carboxamide
CID 128982987
1-benzyl-2-[(4R,5S)-3-(4-chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25216316
1-benzyl-2-[(5S)-3-tert-butyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethylpyrazolidin-3-one
CID 25212904
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
(4S)-3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11069733
1-(3,5-dimethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 105105139
Se-phenyl (1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboselenoate
CID 15424473

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one?
The IUPAC name of 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one (CID 102157924) is 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one?
The canonical SMILES for 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one is CC1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1C(=O)CC(C)(C)N1Cc1cccc2ccccc12.
What is the InChIKey of 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one?
The InChIKey is ZIVPONDWTFINNB-CCMUDBCXSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-16-18-11-12-19(13-18)23(16)24(29)27-22(28)14-25(2,3)26(27)15-20-9-6-8-17-7-4-5-10-21(17)20/h4-12,16,18-19,23H,13-15H2,1-3H3/t16?,18-,19+,23-/m0/s1.
What are the key properties of 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one?
5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one has a molecular weight of 388.51 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-[(1S,2S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1-(naphthalen-1-ylmethyl)pyrazolidin-3-one is sourced from PubChem (CID 102157924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).