6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile

C18H17BN4 — CID 174003711

IUPAC6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
SMILESCc1c(C#N)c(N2CCC3(CB(C#N)C3)C2)nc2ccccc12
InChIInChI=1S/C18H17BN4/c1-13-14-4-2-3-5-16(14)22-17(15(13)8-20)23-7-6-18(11-23)9-19(10-18)12-21/h2-5H,6-7,9-11H2,1H3
InChIKeyWDERXUKGFPMZHY-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.18
Rot. Bonds1

About 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile

6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile (PubChem CID 174003711) has the molecular formula C18H17BN4 and a molecular weight of 300.17 g/mol. Its IUPAC name is 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
PubChem CID174003711
Molecular FormulaC18H17BN4
Molecular Weight300.17 g/mol
Exact Mass300.15
IUPAC Name6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile
SMILESCc1c(C#N)c(N2CCC3(CB(C#N)C3)C2)nc2ccccc12
InChIInChI=1S/C18H17BN4/c1-13-14-4-2-3-5-16(14)22-17(15(13)8-20)23-7-6-18(11-23)9-19(10-18)12-21/h2-5H,6-7,9-11H2,1H3
InChIKeyWDERXUKGFPMZHY-UHFFFAOYSA-N
XLogP3.18
TPSA63.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The IUPAC name of 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile (CID 174003711) is 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile is Cc1c(C#N)c(N2CCC3(CB(C#N)C3)C2)nc2ccccc12.
What is the InChIKey of 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
The InChIKey is WDERXUKGFPMZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN4/c1-13-14-4-2-3-5-16(14)22-17(15(13)8-20)23-7-6-18(11-23)9-19(10-18)12-21/h2-5H,6-7,9-11H2,1H3.
What are the key properties of 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile?
6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile has a molecular weight of 300.17 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-4-methylquinolin-2-yl)-6-aza-2-boraspiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 174003711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).