3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one

C26H34N2O — CID 58938576

IUPAC3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCCCC(CCC)n1nc(CC)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21
InChIInChI=1S/C26H34N2O/c1-7-11-20(12-8-2)28-23-14-10-13-21(25(23)26(29)22(9-3)27-28)24-18(5)15-17(4)16-19(24)6/h10,13-16,20H,7-9,11-12H2,1-6H3
InChIKeyCPFLZBQYOQISLO-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.69
Rot. Bonds7

About 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one

3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (PubChem CID 58938576) has the molecular formula C26H34N2O and a molecular weight of 390.57 g/mol. Its IUPAC name is 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
PubChem CID58938576
Molecular FormulaC26H34N2O
Molecular Weight390.57 g/mol
Exact Mass390.27
IUPAC Name3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCCCC(CCC)n1nc(CC)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21
InChIInChI=1S/C26H34N2O/c1-7-11-20(12-8-2)28-23-14-10-13-21(25(23)26(29)22(9-3)27-28)24-18(5)15-17(4)16-19(24)6/h10,13-16,20H,7-9,11-12H2,1-6H3
InChIKeyCPFLZBQYOQISLO-UHFFFAOYSA-N
XLogP6.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The IUPAC name of 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (CID 58938576) is 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.
What is the SMILES notation for 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The canonical SMILES for 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is CCCC(CCC)n1nc(CC)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21.
What is the InChIKey of 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The InChIKey is CPFLZBQYOQISLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O/c1-7-11-20(12-8-2)28-23-14-10-13-21(25(23)26(29)22(9-3)27-28)24-18(5)15-17(4)16-19(24)6/h10,13-16,20H,7-9,11-12H2,1-6H3.
What are the key properties of 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one has a molecular weight of 390.57 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is sourced from PubChem (CID 58938576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).