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

C27H27N3O5S — CID 134927126

IUPAC2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1[C@@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C27H27N3O5S/c1-26(2)17-12-13-27(26)15-36(34,35)30(20(27)14-17)25(33)22-21(16-8-4-3-5-9-16)28(22)29-23(31)18-10-6-7-11-19(18)24(29)32/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-,21-,22+,27-,28?/m1/s1
InChIKeyKMLFLQZLMLNDOK-DIVNBSNXSA-N
MW505.60 g/mol
LogP2.99
Rot. Bonds3

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

2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 134927126) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione
PubChem CID134927126
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Name2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1[C@@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C27H27N3O5S/c1-26(2)17-12-13-27(26)15-36(34,35)30(20(27)14-17)25(33)22-21(16-8-4-3-5-9-16)28(22)29-23(31)18-10-6-7-11-19(18)24(29)32/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-,21-,22+,27-,28?/m1/s1
InChIKeyKMLFLQZLMLNDOK-DIVNBSNXSA-N
XLogP2.99
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 52.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione (CID 134927126) is 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)[C@@H]1[C@@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2.
What is the InChIKey of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is KMLFLQZLMLNDOK-DIVNBSNXSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-26(2)17-12-13-27(26)15-36(34,35)30(20(27)14-17)25(33)22-21(16-8-4-3-5-9-16)28(22)29-23(31)18-10-6-7-11-19(18)24(29)32/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-,21-,22+,27-,28?/m1/s1.
What are the key properties of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 505.60 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-phenylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134927126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).