1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one

C17H21N3O2 — CID 53014951

IUPAC1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one
SMILESCCn1nc(C(=O)N2CCCC(C)C2)c(=O)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-3-20-14-9-5-4-8-13(14)16(21)15(18-20)17(22)19-10-6-7-12(2)11-19/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyQLLOABRAYKXVJL-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.29
Rot. Bonds2

About 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one

1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one (PubChem CID 53014951) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one.

Molecular Properties

Compound Name1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one
PubChem CID53014951
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one
SMILESCCn1nc(C(=O)N2CCCC(C)C2)c(=O)c2ccccc21
InChIInChI=1S/C17H21N3O2/c1-3-20-14-9-5-4-8-13(14)16(21)15(18-20)17(22)19-10-6-7-12(2)11-19/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3
InChIKeyQLLOABRAYKXVJL-UHFFFAOYSA-N
XLogP2.29
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one?
The IUPAC name of 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one (CID 53014951) is 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one.
What is the SMILES notation for 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one?
The canonical SMILES for 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one is CCn1nc(C(=O)N2CCCC(C)C2)c(=O)c2ccccc21.
What is the InChIKey of 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one?
The InChIKey is QLLOABRAYKXVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-20-14-9-5-4-8-13(14)16(21)15(18-20)17(22)19-10-6-7-12(2)11-19/h4-5,8-9,12H,3,6-7,10-11H2,1-2H3.
What are the key properties of 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one?
1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one has a molecular weight of 299.37 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylpiperidine-1-carbonyl)cinnolin-4-one is sourced from PubChem (CID 53014951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).