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

C33H30N4O4 — CID 10745162

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-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@H]1[C@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C33H30N4O4/c1-32(2)21-17-18-33(32)25(19-21)35(34(31(33)41)22-13-7-4-8-14-22)30(40)27-26(20-11-5-3-6-12-20)36(27)37-28(38)23-15-9-10-16-24(23)29(37)39/h3-16,21,25-27H,17-19H2,1-2H3/t21-,25-,26+,27-,33+,36?/m1/s1
InChIKeyIIMUHPXBEMPYAN-FMHIJNOOSA-N
MW546.63 g/mol
LogP4.61
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-phenylaziridin-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-phenylaziridin-1-yl]isoindole-1,3-dione (PubChem CID 10745162) has the molecular formula C33H30N4O4 and a molecular weight of 546.63 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-phenylaziridin-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-phenylaziridin-1-yl]isoindole-1,3-dione
PubChem CID10745162
Molecular FormulaC33H30N4O4
Molecular Weight546.63 g/mol
Exact Mass546.23
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-phenylaziridin-1-yl]isoindole-1,3-dione
SMILESCC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@H]1[C@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2
InChIInChI=1S/C33H30N4O4/c1-32(2)21-17-18-33(32)25(19-21)35(34(31(33)41)22-13-7-4-8-14-22)30(40)27-26(20-11-5-3-6-12-20)36(27)37-28(38)23-15-9-10-16-24(23)29(37)39/h3-16,21,25-27H,17-19H2,1-2H3/t21-,25-,26+,27-,33+,36?/m1/s1
InChIKeyIIMUHPXBEMPYAN-FMHIJNOOSA-N
XLogP4.61
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.61
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-phenylaziridin-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-phenylaziridin-1-yl]isoindole-1,3-dione (CID 10745162) 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-phenylaziridin-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-phenylaziridin-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-phenylaziridin-1-yl]isoindole-1,3-dione is CC1(C)[C@@H]2CC[C@]13C(=O)N(c1ccccc1)N(C(=O)[C@H]1[C@H](c4ccccc4)N1N1C(=O)c4ccccc4C1=O)[C@@H]3C2.
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-phenylaziridin-1-yl]isoindole-1,3-dione?
The InChIKey is IIMUHPXBEMPYAN-FMHIJNOOSA-N. The full InChI is InChI=1S/C33H30N4O4/c1-32(2)21-17-18-33(32)25(19-21)35(34(31(33)41)22-13-7-4-8-14-22)30(40)27-26(20-11-5-3-6-12-20)36(27)37-28(38)23-15-9-10-16-24(23)29(37)39/h3-16,21,25-27H,17-19H2,1-2H3/t21-,25-,26+,27-,33+,36?/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-phenylaziridin-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-phenylaziridin-1-yl]isoindole-1,3-dione has a molecular weight of 546.63 g/mol, XLogP of 4.61, 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-phenylaziridin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 10745162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).