4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one

C12H17NO — CID 118943949

IUPAC4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
SMILESCN1C(=O)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C12H17NO/c1-13-9-5-8(12(13)14)10-6-2-3-7(4-6)11(9)10/h6-11H,2-5H2,1H3
InChIKeyGIWZKXGQSZJURS-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.51
Rot. Bonds

About 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one

4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one (PubChem CID 118943949) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one.

Molecular Properties

Compound Name4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
PubChem CID118943949
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
SMILESCN1C(=O)C2CC1C1C3CCC(C3)C21
InChIInChI=1S/C12H17NO/c1-13-9-5-8(12(13)14)10-6-2-3-7(4-6)11(9)10/h6-11H,2-5H2,1H3
InChIKeyGIWZKXGQSZJURS-UHFFFAOYSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

4-Azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
CID 58165434
4-Azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
CID 58165609
4-Azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one
CID 58165618
4-Methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
CID 118943948
4-Methyl-4-azahexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecan-5-one
CID 118943956
4-Methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
CID 118943960
8-Methyl-8-azatricyclo[5.2.1.02,6]decan-9-one
CID 118943962
3-Methyl-3-azatetracyclo[5.5.1.02,6.08,12]tridecan-4-one
CID 118943970
(3-Methyl-4-azoniatricyclo[4.3.0.02,4]nonan-4-yl)-(3-methyl-2-bicyclo[2.2.1]heptanyl)methanone
CID 123231649
4-Cyclopentyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 153487913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The IUPAC name of 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one (CID 118943949) is 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one.
What is the SMILES notation for 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The canonical SMILES for 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one is CN1C(=O)C2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
The InChIKey is GIWZKXGQSZJURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-13-9-5-8(12(13)14)10-6-2-3-7(4-6)11(9)10/h6-11H,2-5H2,1H3.
What are the key properties of 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one?
4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one has a molecular weight of 191.27 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatetracyclo[6.2.1.13,6.02,7]dodecan-5-one is sourced from PubChem (CID 118943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).