3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one

C18H22N2O2 — CID 25264954

IUPAC3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(C#CC(C)(C)O)c(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2/c1-4-5-8-13-20-16-10-7-6-9-14(16)17(21)15(19-20)11-12-18(2,3)22/h6-7,9-10,22H,4-5,8,13H2,1-3H3
InChIKeyYYNWWXKCYUALPR-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.71
Rot. Bonds4

About 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one

3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one (PubChem CID 25264954) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one.

Molecular Properties

Compound Name3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one
PubChem CID25264954
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one
SMILESCCCCCn1nc(C#CC(C)(C)O)c(=O)c2ccccc21
InChIInChI=1S/C18H22N2O2/c1-4-5-8-13-20-16-10-7-6-9-14(16)17(21)15(19-20)11-12-18(2,3)22/h6-7,9-10,22H,4-5,8,13H2,1-3H3
InChIKeyYYNWWXKCYUALPR-UHFFFAOYSA-N
XLogP2.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one?
The IUPAC name of 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one (CID 25264954) is 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one.
What is the SMILES notation for 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one?
The canonical SMILES for 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one is CCCCCn1nc(C#CC(C)(C)O)c(=O)c2ccccc21.
What is the InChIKey of 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one?
The InChIKey is YYNWWXKCYUALPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-4-5-8-13-20-16-10-7-6-9-14(16)17(21)15(19-20)11-12-18(2,3)22/h6-7,9-10,22H,4-5,8,13H2,1-3H3.
What are the key properties of 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one?
3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one has a molecular weight of 298.39 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-methylbut-1-ynyl)-1-pentylcinnolin-4-one is sourced from PubChem (CID 25264954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).