2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione

C29H30N4O4 — CID 10577269

IUPAC2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1N(N2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C29H30N4O4/c1-17-28(4,33(17)32-23(34)20-12-8-9-13-21(20)24(32)35)25(36)31-22-16-18-14-15-29(22,27(18,2)3)26(37)30(31)19-10-6-5-7-11-19/h5-13,17-18,22H,14-16H2,1-4H3/t17-,18-,22-,28+,29+,33?/m1/s1
InChIKeyYOSAAVXEKSNRGU-FUMNOOQFSA-N
MW498.58 g/mol
LogP3.65
Rot. Bonds3

About 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione

2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10577269) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10577269
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione
SMILESC[C@H]1N(N2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C
InChIInChI=1S/C29H30N4O4/c1-17-28(4,33(17)32-23(34)20-12-8-9-13-21(20)24(32)35)25(36)31-22-16-18-14-15-29(22,27(18,2)3)26(37)30(31)19-10-6-5-7-11-19/h5-13,17-18,22H,14-16H2,1-4H3/t17-,18-,22-,28+,29+,33?/m1/s1
InChIKeyYOSAAVXEKSNRGU-FUMNOOQFSA-N
XLogP3.65
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione (CID 10577269) is 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione is C[C@H]1N(N2C(=O)c3ccccc3C2=O)[C@]1(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(C(=O)N1c1ccccc1)C3(C)C.
What is the InChIKey of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is YOSAAVXEKSNRGU-FUMNOOQFSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-17-28(4,33(17)32-23(34)20-12-8-9-13-21(20)24(32)35)25(36)31-22-16-18-14-15-29(22,27(18,2)3)26(37)30(31)19-10-6-5-7-11-19/h5-13,17-18,22H,14-16H2,1-4H3/t17-,18-,22-,28+,29+,33?/m1/s1.
What are the key properties of 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 498.58 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,3-dimethylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10577269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).