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

C29H30N4O4 — CID 10743928

IUPAC2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H30N4O4/c1-27(2)17-14-15-29(27)21(16-17)31(30(26(29)37)18-10-6-5-7-11-18)25(36)22-28(3,4)33(22)32-23(34)19-12-8-9-13-20(19)24(32)35/h5-13,17,21-22H,14-16H2,1-4H3/t17-,21-,22+,29+,33?/m1/s1
InChIKeyKHJHRMZVHFJHLD-FJYLOWLUSA-N
MW498.58 g/mol
LogP3.65
Rot. Bonds3

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

2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10743928) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10743928
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C29H30N4O4/c1-27(2)17-14-15-29(27)21(16-17)31(30(26(29)37)18-10-6-5-7-11-18)25(36)22-28(3,4)33(22)32-23(34)19-12-8-9-13-20(19)24(32)35/h5-13,17,21-22H,14-16H2,1-4H3/t17-,21-,22+,29+,33?/m1/s1
InChIKeyKHJHRMZVHFJHLD-FJYLOWLUSA-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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione (CID 10743928) is 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@H](C(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is KHJHRMZVHFJHLD-FJYLOWLUSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-27(2)17-14-15-29(27)21(16-17)31(30(26(29)37)18-10-6-5-7-11-18)25(36)22-28(3,4)33(22)32-23(34)19-12-8-9-13-20(19)24(32)35/h5-13,17,21-22H,14-16H2,1-4H3/t17-,21-,22+,29+,33?/m1/s1.
What are the key properties of 2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione?
2-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-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-[(3R)-3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2,2-dimethylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10743928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).