4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one

C20H37NO — CID 137483286

IUPAC4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one
SMILESCCC[C@H]1CC2CCC(C1)N(CCC(=O)C(C)C(C)(C)C)C2
InChIInChI=1S/C20H37NO/c1-6-7-16-12-17-8-9-18(13-16)21(14-17)11-10-19(22)15(2)20(3,4)5/h15-18H,6-14H2,1-5H3/t15?,16-,17?,18?/m0/s1
InChIKeyLIXWNLUOMBXDJY-SGJHSXLPSA-N
MW307.52 g/mol
LogP4.92
Rot. Bonds6

About 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one

4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one (PubChem CID 137483286) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one
PubChem CID137483286
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one
SMILESCCC[C@H]1CC2CCC(C1)N(CCC(=O)C(C)C(C)(C)C)C2
InChIInChI=1S/C20H37NO/c1-6-7-16-12-17-8-9-18(13-16)21(14-17)11-10-19(22)15(2)20(3,4)5/h15-18H,6-14H2,1-5H3/t15?,16-,17?,18?/m0/s1
InChIKeyLIXWNLUOMBXDJY-SGJHSXLPSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one?
The IUPAC name of 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one (CID 137483286) is 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one.
What is the SMILES notation for 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one?
The canonical SMILES for 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one is CCC[C@H]1CC2CCC(C1)N(CCC(=O)C(C)C(C)(C)C)C2.
What is the InChIKey of 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one?
The InChIKey is LIXWNLUOMBXDJY-SGJHSXLPSA-N. The full InChI is InChI=1S/C20H37NO/c1-6-7-16-12-17-8-9-18(13-16)21(14-17)11-10-19(22)15(2)20(3,4)5/h15-18H,6-14H2,1-5H3/t15?,16-,17?,18?/m0/s1.
What are the key properties of 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one?
4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one has a molecular weight of 307.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-[(3S)-3-propyl-6-azabicyclo[3.2.2]nonan-6-yl]hexan-3-one is sourced from PubChem (CID 137483286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).