5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile

C36H40N6O6 — CID 158942635

About 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile

5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile (PubChem CID 158942635) has the molecular formula C36H40N6O6 and a molecular weight of 652.75 g/mol. Its IUPAC name is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile
• PubChem CID: 158942635
• Molecular Formula: C36H40N6O6
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile
• SMILES: N#CC1=C(C#N)c2ccncc2CC1=O.N#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O.OCC1(CO)CCCCC1
• InChI: InChI=1S/C17H19N3O3.C11H5N3O.C8H16O2/c18-8-14-15(23)7-12-9-19-4-1-13(12)16(14)20-5-2-17(10-21,11-22)3-6-20;12-4-9-8-1-2-14-6-7(8)3-11(15)10(9)5-13;9-6-8(7-10)4-2-1-3-5-8/h1,4,9,21-22H,2-3,5-7,10-11H2;1-2,6H,3H2;9-10H,1-7H2
• InChIKey: JKLAZVMTLZJNIQ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 215.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile?

The IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile (CID 158942635) is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile.

What is the SMILES notation for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile?

The canonical SMILES for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile is N#CC1=C(C#N)c2ccncc2CC1=O.N#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O.OCC1(CO)CCCCC1.

What is the InChIKey of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile?

The InChIKey is JKLAZVMTLZJNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.C11H5N3O.C8H16O2/c18-8-14-15(23)7-12-9-19-4-1-13(12)16(14)20-5-2-17(10-21,11-22)3-6-20;12-4-9-8-1-2-14-6-7(8)3-11(15)10(9)5-13;9-6-8(7-10)4-2-1-3-5-8/h1,4,9,21-22H,2-3,5-7,10-11H2;1-2,6H,3H2;9-10H,1-7H2.

What are the key properties of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile?

5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile has a molecular weight of 652.75 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile is sourced from PubChem (CID 158942635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).