5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile

C31H32ClN5O2 — CID 159264232

IUPAC5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile
SMILESC1CCCCC1.N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCCCC2)c2ccncc2CC1=O
InChIInChI=1S/C15H15N3O.C10H5ClN2O.C6H12/c16-9-13-14(19)8-11-10-17-5-4-12(11)15(13)18-6-2-1-3-7-18;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;1-2-4-6-5-3-1/h4-5,10H,1-3,6-8H2;1-2,5H,3H2;1-6H2
InChIKeyKWWXROTZCTVEGE-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.95
Rot. Bonds1

About 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile

5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile (PubChem CID 159264232) has the molecular formula C31H32ClN5O2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile
PubChem CID159264232
Molecular FormulaC31H32ClN5O2
Molecular Weight542.08 g/mol
Exact Mass541.22
IUPAC Name5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile
SMILESC1CCCCC1.N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCCCC2)c2ccncc2CC1=O
InChIInChI=1S/C15H15N3O.C10H5ClN2O.C6H12/c16-9-13-14(19)8-11-10-17-5-4-12(11)15(13)18-6-2-1-3-7-18;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;1-2-4-6-5-3-1/h4-5,10H,1-3,6-8H2;1-2,5H,3H2;1-6H2
InChIKeyKWWXROTZCTVEGE-UHFFFAOYSA-N
XLogP5.95
TPSA110.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile (CID 159264232) is 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile is C1CCCCC1.N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCCCC2)c2ccncc2CC1=O.
What is the InChIKey of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile?
The InChIKey is KWWXROTZCTVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O.C10H5ClN2O.C6H12/c16-9-13-14(19)8-11-10-17-5-4-12(11)15(13)18-6-2-1-3-7-18;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;1-2-4-6-5-3-1/h4-5,10H,1-3,6-8H2;1-2,5H,3H2;1-6H2.
What are the key properties of 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile?
5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile has a molecular weight of 542.08 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;cyclohexane;7-oxo-5-piperidin-1-yl-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 159264232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).