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

C28H28N4O4 — CID 10719661

IUPAC2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C28H28N4O4/c1-26(2)17-13-14-28(26)21(15-17)31(30(25(28)36)18-9-5-4-6-10-18)24(35)27(3)16-29(27)32-22(33)19-11-7-8-12-20(19)23(32)34/h4-12,17,21H,13-16H2,1-3H3/t17-,21-,27+,28+,29?/m1/s1
InChIKeyHVBHMCGELFABTL-PPSKAOQNSA-N
MW484.56 g/mol
LogP3.26
Rot. Bonds3

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

2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10719661) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10719661
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C28H28N4O4/c1-26(2)17-13-14-28(26)21(15-17)31(30(25(28)36)18-9-5-4-6-10-18)24(35)27(3)16-29(27)32-22(33)19-11-7-8-12-20(19)23(32)34/h4-12,17,21H,13-16H2,1-3H3/t17-,21-,27+,28+,29?/m1/s1
InChIKeyHVBHMCGELFABTL-PPSKAOQNSA-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-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione (CID 10719661) is 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@]1(C)CN1N1C(=O)c4ccccc4C1=O)[C@@H]3C2.
What is the InChIKey of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is HVBHMCGELFABTL-PPSKAOQNSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-26(2)17-13-14-28(26)21(15-17)31(30(25(28)36)18-9-5-4-6-10-18)24(35)27(3)16-29(27)32-22(33)19-11-7-8-12-20(19)23(32)34/h4-12,17,21H,13-16H2,1-3H3/t17-,21-,27+,28+,29?/m1/s1.
What are the key properties of 2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione?
2-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-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-[(2S)-2-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-2-methylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10719661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).