6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C21H25N3O4 — CID 123664857

IUPAC6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CC4C(C3)C4N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H25N3O4/c1-4-13-17(22-20(26)16(19(13)25)21(27)28)11-5-7-12(8-6-11)24-9-14-15(10-24)18(14)23(2)3/h5-8,14-15,18H,4,9-10H2,1-3H3,(H,27,28)(H2,22,25,26)
InChIKeyHLMXEYLPKAUUCG-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.00
Rot. Bonds5

About 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 123664857) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID123664857
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc(N3CC4C(C3)C4N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H25N3O4/c1-4-13-17(22-20(26)16(19(13)25)21(27)28)11-5-7-12(8-6-11)24-9-14-15(10-24)18(14)23(2)3/h5-8,14-15,18H,4,9-10H2,1-3H3,(H,27,28)(H2,22,25,26)
InChIKeyHLMXEYLPKAUUCG-UHFFFAOYSA-N
XLogP2.00
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 123664857) is 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc(N3CC4C(C3)C4N(C)C)cc2)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is HLMXEYLPKAUUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-13-17(22-20(26)16(19(13)25)21(27)28)11-5-7-12(8-6-11)24-9-14-15(10-24)18(14)23(2)3/h5-8,14-15,18H,4,9-10H2,1-3H3,(H,27,28)(H2,22,25,26).
What are the key properties of 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 123664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).