4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one

C15H21NO — CID 118943960

IUPAC4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C15H21NO/c1-16-12-6-11(15(16)17)13-9-5-10(14(12)13)8-4-2-3-7(8)9/h7-14H,2-6H2,1H3
InChIKeyKNDWZILCVUUAPC-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.15
Rot. Bonds

About 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one

4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one (PubChem CID 118943960) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one.

Molecular Properties

Compound Name4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
PubChem CID118943960
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one
SMILESCN1C(=O)C2CC1C1C3CC(C4CCCC43)C21
InChIInChI=1S/C15H21NO/c1-16-12-6-11(15(16)17)13-9-5-10(14(12)13)8-4-2-3-7(8)9/h7-14H,2-6H2,1H3
InChIKeyKNDWZILCVUUAPC-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.15
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[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The IUPAC name of 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one (CID 118943960) is 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one.
What is the SMILES notation for 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The canonical SMILES for 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one is CN1C(=O)C2CC1C1C3CC(C4CCCC43)C21.
What is the InChIKey of 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
The InChIKey is KNDWZILCVUUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-16-12-6-11(15(16)17)13-9-5-10(14(12)13)8-4-2-3-7(8)9/h7-14H,2-6H2,1H3.
What are the key properties of 4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one?
4-methyl-4-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-5-one has a molecular weight of 231.34 g/mol, XLogP of 2.15, 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[6.5.1.13,6.02,7.09,13]pentadecan-5-one is sourced from PubChem (CID 118943960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).