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

C35H40ClN5O6 — CID 162249315

IUPAC5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O.OCC1(CO)CCCCC1
InChIInChI=1S/C17H19N3O3.C10H5ClN2O.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;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;9-6-8(7-10)4-2-1-3-5-8/h1,4,9,21-22H,2-3,5-7,10-11H2;1-2,5H,3H2;9-10H,1-7H2
InChIKeyZXTQGMFHRQARFG-UHFFFAOYSA-N
MW662.19 g/mol
LogP3.11
Rot. Bonds5

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

5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol (PubChem CID 162249315) has the molecular formula C35H40ClN5O6 and a molecular weight of 662.19 g/mol. Its IUPAC name is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol.

Molecular Properties

Compound Name5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol
PubChem CID162249315
Molecular FormulaC35H40ClN5O6
Molecular Weight662.19 g/mol
Exact Mass661.27
IUPAC Name5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(N2CCC(CO)(CO)CC2)c2ccncc2CC1=O.OCC1(CO)CCCCC1
InChIInChI=1S/C17H19N3O3.C10H5ClN2O.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;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;9-6-8(7-10)4-2-1-3-5-8/h1,4,9,21-22H,2-3,5-7,10-11H2;1-2,5H,3H2;9-10H,1-7H2
InChIKeyZXTQGMFHRQARFG-UHFFFAOYSA-N
XLogP3.11
TPSA191.66 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.19
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Related Compounds

5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-(2,2-difluoro-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;2,2-difluorospiro[3.5]nonane
CID 159313814
5-(2-azaspiro[3.5]nonan-2-yl)-6-ethynyl-8H-isoquinolin-7-one
CID 159759522
7-(6-ethynyl-7-oxo-8H-isoquinolin-5-yl)-7-azaspiro[3.5]nonane-2-carbonitrile
CID 158976110
3-chloro-5-(4-ethyl-4-methoxypiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 153121592
5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
7-acetyl-1-(6-azaspiro[2.5]octan-6-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163714997
magnesium;5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride
CID 158204728
5-(7-azaspiro[3.5]nonan-7-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-[(E)-hydroxyiminomethyl]-7-oxo-8H-isoquinoline-6-carbonitrile;N-chlorohydroxylamine
CID 172943327
1-(7-azaspiro[3.5]nonan-7-yl)-7-methylsulfanyl-3-oxo-4H-naphthalene-2-carbonitrile
CID 163712427
8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile
CID 165083517
magnesium;5-(6-azaspiro[2.5]octan-6-yl)-3-formyl-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropyl)-7-oxo-8H-isoquinoline-6-carbonitrile;propane;chloride
CID 157251875
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 157364464

Frequently Asked Questions

What is the IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol?
The IUPAC name of 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol (CID 162249315) is 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol.
What is the SMILES notation for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol?
The canonical SMILES for 5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol is N#CC1=C(Cl)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;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol?
The InChIKey is ZXTQGMFHRQARFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3.C10H5ClN2O.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;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;9-6-8(7-10)4-2-1-3-5-8/h1,4,9,21-22H,2-3,5-7,10-11H2;1-2,5H,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;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol?
5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol has a molecular weight of 662.19 g/mol, XLogP of 3.11, 5 rotatable bonds, 4 hydrogen bond donors, and 11 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;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol is sourced from PubChem (CID 162249315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).