2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione

C22H25N3O5S — CID 134927423

IUPAC2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C22H25N3O5S/c1-20(2)13-8-9-22(20)12-31(29,30)25(16(22)10-13)19(28)21(3)11-23(21)24-17(26)14-6-4-5-7-15(14)18(24)27/h4-7,13,16H,8-12H2,1-3H3/t13-,16-,21+,22-,23?/m1/s1
InChIKeyOETFFTVQVCMWCE-UODJRUEKSA-N
MW443.53 g/mol
LogP1.64
Rot. Bonds2

About 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione

2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 134927423) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
PubChem CID134927423
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C22H25N3O5S/c1-20(2)13-8-9-22(20)12-31(29,30)25(16(22)10-13)19(28)21(3)11-23(21)24-17(26)14-6-4-5-7-15(14)18(24)27/h4-7,13,16H,8-12H2,1-3H3/t13-,16-,21+,22-,23?/m1/s1
InChIKeyOETFFTVQVCMWCE-UODJRUEKSA-N
XLogP1.64
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2S,3S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-methylaziridin-1-yl]isoindole-1,3-dione
CID 134926673
2-[(2S,3R)-3-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methyl-2-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927019
2-[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]naphthalene-1,4-dione
CID 11090644
2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 15319294
2-[(5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]benzoic acid
CID 175687904
2-(benzhydrylideneamino)-1-[(1R,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]ethanone
CID 56845269
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylprop-2-yn-1-one
CID 11336847
[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-(2-methoxyphenyl)methanone
CID 146144805
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(3E)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylmethoxyiminopropan-1-one
CID 134920672
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
1-[(1R,5R,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]propan-1-one
CID 24879638

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione (CID 134927423) is 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2.
What is the InChIKey of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is OETFFTVQVCMWCE-UODJRUEKSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-20(2)13-8-9-22(20)12-31(29,30)25(16(22)10-13)19(28)21(3)11-23(21)24-17(26)14-6-4-5-7-15(14)18(24)27/h4-7,13,16H,8-12H2,1-3H3/t13-,16-,21+,22-,23?/m1/s1.
What are the key properties of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 443.53 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134927423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).