4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C22H27NO2 — CID 3266184

IUPAC4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1CC13CC4CC(CC(C4)C1)C3)C1C=CC2C12CC2
InChIInChI=1S/C22H27NO2/c24-19-17-15-1-2-16(22(15)3-4-22)18(17)20(25)23(19)11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2
InChIKeyAREPYLGKGJDABM-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.40
Rot. Bonds2

About 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 3266184) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID3266184
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1C2C(C(=O)N1CC13CC4CC(CC(C4)C1)C3)C1C=CC2C12CC2
InChIInChI=1S/C22H27NO2/c24-19-17-15-1-2-16(22(15)3-4-22)18(17)20(25)23(19)11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2
InChIKeyAREPYLGKGJDABM-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 3266184) is 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1C2C(C(=O)N1CC13CC4CC(CC(C4)C1)C3)C1C=CC2C12CC2.
What is the InChIKey of 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is AREPYLGKGJDABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c24-19-17-15-1-2-16(22(15)3-4-22)18(17)20(25)23(19)11-21-8-12-5-13(9-21)7-14(6-12)10-21/h1-2,12-18H,3-11H2.
What are the key properties of 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 337.46 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 3266184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).