5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid

C18H17N3O3 — CID 157445093

IUPAC5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O
InChIInChI=1S/C18H17N3O3/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21/h8,10H,1-7H2,(H,23,24)
InChIKeyWEZKUKZLSBSGHI-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.02
Rot. Bonds2

About 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid

5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid (PubChem CID 157445093) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid
PubChem CID157445093
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid
SMILESN#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O
InChIInChI=1S/C18H17N3O3/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21/h8,10H,1-7H2,(H,23,24)
InChIKeyWEZKUKZLSBSGHI-UHFFFAOYSA-N
XLogP2.02
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
5-(3,5-Ditert-butylphenyl)pyridine-2-carboxylic acid
CID 155560966
(4,4'-Bipyridine)-2-carboxylic acid
CID 46316069
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070
5-Cyclopropylpyridine-2-carboxylic acid
CID 57827722
5-Cyano-4-methylpyridine-2-carboxylic acid
CID 83873063
4-Cyano-5-methylpyridine-2-carboxylic acid
CID 118799800
3-Cyano-4-phenylpyridine-2-carboxylic acid
CID 14825888
[4,4'-Bipyridine]-2,2'-dicarboxylic acid
CID 12172186
[3,4'-Bipyridine]-6-carboxylic acid
CID 46316071
3-(Pyridine-2-carbonyl)pyridine-2-carboxylic acid
CID 86178170
3,3'-Bipyridinedi-carboxylic acid
CID 129740617

Frequently Asked Questions

What is the IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid?
The IUPAC name of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid (CID 157445093) is 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid is N#CC1=C(N2CCC3(CC2)CC3)c2cc(C(=O)O)ncc2CC1=O.
What is the InChIKey of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid?
The InChIKey is WEZKUKZLSBSGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-9-13-15(22)7-11-10-20-14(17(23)24)8-12(11)16(13)21-5-3-18(1-2-18)4-6-21/h8,10H,1-7H2,(H,23,24).
What are the key properties of 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid?
5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 157445093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).