3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one

C19H28N2O — CID 69030311

IUPAC3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C19H28N2O/c1-5-6-9-14-21-17-11-8-7-10-15(17)18(22)16(20-21)12-13-19(2,3)4/h7-8,10-11H,5-6,9,12-14H2,1-4H3
InChIKeyKFSPEQHNBCNNHL-UHFFFAOYSA-N
MW300.45 g/mol
LogP4.57
Rot. Bonds6

About 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one

3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one (PubChem CID 69030311) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one
PubChem CID69030311
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21
InChIInChI=1S/C19H28N2O/c1-5-6-9-14-21-17-11-8-7-10-15(17)18(22)16(20-21)12-13-19(2,3)4/h7-8,10-11H,5-6,9,12-14H2,1-4H3
InChIKeyKFSPEQHNBCNNHL-UHFFFAOYSA-N
XLogP4.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one?
The IUPAC name of 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one (CID 69030311) is 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one?
The canonical SMILES for 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one is CCCCCn1nc(CCC(C)(C)C)c(=O)c2ccccc21.
What is the InChIKey of 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one?
The InChIKey is KFSPEQHNBCNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O/c1-5-6-9-14-21-17-11-8-7-10-15(17)18(22)16(20-21)12-13-19(2,3)4/h7-8,10-11H,5-6,9,12-14H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one?
3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one has a molecular weight of 300.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-1-pentylcinnolin-4-one is sourced from PubChem (CID 69030311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).