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-methylaziridin-1-yl]isoindole-1,3-dione

C28H28N4O4 — CID 10791037

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-methylaziridin-1-yl]isoindole-1,3-dione
SMILESC[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/C28H28N4O4/c1-16-22(29(16)32-23(33)19-11-7-8-12-20(19)24(32)34)25(35)31-21-15-17-13-14-28(21,27(17,2)3)26(36)30(31)18-9-5-4-6-10-18/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17+,21+,22+,28-,29?/m0/s1
InChIKeyDBWQAAHDLSNHQQ-JJSAAKDCSA-N
MW484.56 g/mol
LogP3.26
Rot. Bonds3

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-methylaziridin-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-methylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10791037) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 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-methylaziridin-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-methylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10791037
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
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-methylaziridin-1-yl]isoindole-1,3-dione
SMILESC[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/C28H28N4O4/c1-16-22(29(16)32-23(33)19-11-7-8-12-20(19)24(32)34)25(35)31-21-15-17-13-14-28(21,27(17,2)3)26(36)30(31)18-9-5-4-6-10-18/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17+,21+,22+,28-,29?/m0/s1
InChIKeyDBWQAAHDLSNHQQ-JJSAAKDCSA-N
XLogP3.26
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.26
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-methylaziridin-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-methylaziridin-1-yl]isoindole-1,3-dione (CID 10791037) 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-methylaziridin-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-methylaziridin-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-methylaziridin-1-yl]isoindole-1,3-dione is C[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-methylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is DBWQAAHDLSNHQQ-JJSAAKDCSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-16-22(29(16)32-23(33)19-11-7-8-12-20(19)24(32)34)25(35)31-21-15-17-13-14-28(21,27(17,2)3)26(36)30(31)18-9-5-4-6-10-18/h4-12,16-17,21-22H,13-15H2,1-3H3/t16-,17+,21+,22+,28-,29?/m0/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-methylaziridin-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-methylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 484.56 g/mol, XLogP of 3.26, 3 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-methylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10791037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).