5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C29H23ClN6O2 — CID 157264480

IUPAC5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18N4O.C10H5ClN2O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12/h1,4,12-13H,2-3,5-9H2;1-2,5H,3H2
InChIKeyAXVMUJZBUIEZBZ-UHFFFAOYSA-N
MW523.00 g/mol
LogP4.14
Rot. Bonds1

About 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157264480) has the molecular formula C29H23ClN6O2 and a molecular weight of 523.00 g/mol. Its IUPAC name is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157264480
Molecular FormulaC29H23ClN6O2
Molecular Weight523.00 g/mol
Exact Mass522.16
IUPAC Name5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O
InChIInChI=1S/C19H18N4O.C10H5ClN2O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12/h1,4,12-13H,2-3,5-9H2;1-2,5H,3H2
InChIKeyAXVMUJZBUIEZBZ-UHFFFAOYSA-N
XLogP4.14
TPSA134.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157264480) is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC3(CC2)CC(C#N)C3)c2ccncc2CC1=O.
What is the InChIKey of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is AXVMUJZBUIEZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.C10H5ClN2O/c20-10-13-8-19(9-13)2-5-23(6-3-19)18-15-1-4-22-12-14(15)7-17(24)16(18)11-21;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12/h1,4,12-13H,2-3,5-9H2;1-2,5H,3H2.
What are the key properties of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 523.00 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2-cyano-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157264480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).