1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione

C20H21NO2 — CID 3133170

IUPAC1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc4ccccc34)C1=O)C2(C)C
InChIInChI=1S/C20H21NO2/c1-19(2)15-11-12-20(19,3)18(23)21(17(15)22)16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15H,11-12H2,1-3H3
InChIKeySOVGKWQRCJRBNZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.16
Rot. Bonds1

About 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione

1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 3133170) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID3133170
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(c3cccc4ccccc34)C1=O)C2(C)C
InChIInChI=1S/C20H21NO2/c1-19(2)15-11-12-20(19,3)18(23)21(17(15)22)16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15H,11-12H2,1-3H3
InChIKeySOVGKWQRCJRBNZ-UHFFFAOYSA-N
XLogP4.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 3133170) is 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(c3cccc4ccccc34)C1=O)C2(C)C.
What is the InChIKey of 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is SOVGKWQRCJRBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-19(2)15-11-12-20(19,3)18(23)21(17(15)22)16-10-6-8-13-7-4-5-9-14(13)16/h4-10,15H,11-12H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione?
1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 307.39 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-3-naphthalen-1-yl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 3133170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).