5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one

C18H25NO2 — CID 166603958

IUPAC5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one
SMILES[2H]c1c([2H])c([2H])c2c(=O)c(O)c(CCCCCCCCC)[nH]c2c1[2H]
InChIInChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-13-16-18(21)17(20)14-11-9-10-12-15(14)19-16/h9-12,21H,2-8,13H2,1H3,(H,19,20)/i9D,10D,11D,12D
InChIKeyIQZSNBAQPVKMLG-IRYCTXJYSA-N
MW291.43 g/mol
LogP4.53
Rot. Bonds8

About 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one

5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one (PubChem CID 166603958) has the molecular formula C18H25NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one.

Molecular Properties

Compound Name5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one
PubChem CID166603958
Molecular FormulaC18H25NO2
Molecular Weight291.43 g/mol
Exact Mass291.21
IUPAC Name5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one
SMILES[2H]c1c([2H])c([2H])c2c(=O)c(O)c(CCCCCCCCC)[nH]c2c1[2H]
InChIInChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-13-16-18(21)17(20)14-11-9-10-12-15(14)19-16/h9-12,21H,2-8,13H2,1H3,(H,19,20)/i9D,10D,11D,12D
InChIKeyIQZSNBAQPVKMLG-IRYCTXJYSA-N
XLogP4.53
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one?
The IUPAC name of 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one (CID 166603958) is 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one.
What is the SMILES notation for 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one?
The canonical SMILES for 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one is [2H]c1c([2H])c([2H])c2c(=O)c(O)c(CCCCCCCCC)[nH]c2c1[2H].
What is the InChIKey of 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one?
The InChIKey is IQZSNBAQPVKMLG-IRYCTXJYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-13-16-18(21)17(20)14-11-9-10-12-15(14)19-16/h9-12,21H,2-8,13H2,1H3,(H,19,20)/i9D,10D,11D,12D.
What are the key properties of 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one?
5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one has a molecular weight of 291.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetradeuterio-3-hydroxy-2-nonyl-1H-quinolin-4-one is sourced from PubChem (CID 166603958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).