ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate

C30H30N4O6 — CID 10578412

IUPACethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H30N4O6/c1-4-40-27(38)23-22(33(23)34-24(35)19-12-8-9-13-20(19)25(34)36)26(37)32-21-16-17-14-15-30(21,29(17,2)3)28(39)31(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21-,22?,23?,30+,33?/m1/s1
InChIKeyNJAUPBYNFNNDTJ-HAXWXTNMSA-N
MW542.59 g/mol
LogP2.80
Rot. Bonds5

About ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate

ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate (PubChem CID 10578412) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
PubChem CID10578412
Molecular FormulaC30H30N4O6
Molecular Weight542.59 g/mol
Exact Mass542.22
IUPAC Nameethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
SMILESCCOC(=O)C1C(C(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H30N4O6/c1-4-40-27(38)23-22(33(23)34-24(35)19-12-8-9-13-20(19)25(34)36)26(37)32-21-16-17-14-15-30(21,29(17,2)3)28(39)31(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21-,22?,23?,30+,33?/m1/s1
InChIKeyNJAUPBYNFNNDTJ-HAXWXTNMSA-N
XLogP2.80
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The IUPAC name of ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate (CID 10578412) is ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate is CCOC(=O)C1C(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 ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
The InChIKey is NJAUPBYNFNNDTJ-HAXWXTNMSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-4-40-27(38)23-22(33(23)34-24(35)19-12-8-9-13-20(19)25(34)36)26(37)32-21-16-17-14-15-30(21,29(17,2)3)28(39)31(32)18-10-6-5-7-11-18/h5-13,17,21-23H,4,14-16H2,1-3H3/t17-,21-,22?,23?,30+,33?/m1/s1.
What are the key properties of ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate?
ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,5R,7R)-10,10-dimethyl-2-oxo-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decane-4-carbonyl]-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate is sourced from PubChem (CID 10578412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).