4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one

C14H19NO — CID 118943948

IUPAC4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C14H19NO/c1-15-11-5-10(14(15)16)12-8-4-9(13(11)12)7-3-2-6(7)8/h6-13H,2-5H2,1H3
InChIKeyANENVVKFJUPPSI-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.76
Rot. Bonds

About 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one

4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one (PubChem CID 118943948) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one.

Molecular Properties

Compound Name4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
PubChem CID118943948
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C14H19NO/c1-15-11-5-10(14(15)16)12-8-4-9(13(11)12)7-3-2-6(7)8/h6-13H,2-5H2,1H3
InChIKeyANENVVKFJUPPSI-UHFFFAOYSA-N
XLogP1.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The IUPAC name of 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one (CID 118943948) is 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one.
What is the SMILES notation for 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The canonical SMILES for 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one is CN1C(=O)C2CC1C1C3CC(C4CCC43)C21.
What is the InChIKey of 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
The InChIKey is ANENVVKFJUPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-15-11-5-10(14(15)16)12-8-4-9(13(11)12)7-3-2-6(7)8/h6-13H,2-5H2,1H3.
What are the key properties of 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one?
4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one has a molecular weight of 217.31 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azapentacyclo[6.4.1.13,6.02,7.09,12]tetradecan-5-one is sourced from PubChem (CID 118943948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).