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

C29H30N4O4 — CID 10505486

IUPAC2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione
SMILESCC[C@H]1[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/c1-4-21-23(31(21)33-24(34)19-12-8-9-13-20(19)25(33)35)26(36)32-22-16-17-14-15-29(22,28(17,2)3)27(37)30(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21+,22-,23-,29+,31?/m1/s1
InChIKeyGHFBMYUIFMTQEZ-XNROOBMCSA-N
MW498.58 g/mol
LogP3.65
Rot. Bonds4

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

2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10505486) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10505486
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione
SMILESCC[C@H]1[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/c1-4-21-23(31(21)33-24(34)19-12-8-9-13-20(19)25(33)35)26(36)32-22-16-17-14-15-29(22,28(17,2)3)27(37)30(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21+,22-,23-,29+,31?/m1/s1
InChIKeyGHFBMYUIFMTQEZ-XNROOBMCSA-N
XLogP3.65
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione (CID 10505486) is 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione is CC[C@H]1[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-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is GHFBMYUIFMTQEZ-XNROOBMCSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-4-21-23(31(21)33-24(34)19-12-8-9-13-20(19)25(33)35)26(36)32-22-16-17-14-15-29(22,28(17,2)3)27(37)30(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21+,22-,23-,29+,31?/m1/s1.
What are the key properties of 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione?
2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 498.58 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-3-ethylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10505486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).