3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C21H27N3O3 — CID 157364463

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1
InChIInChI=1S/C21H27N3O3/c1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h10,12,25H,5-9,13H2,1-4H3
InChIKeySKWCUTILDARBPD-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.21
Rot. Bonds4

About 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 157364463) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID157364463
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCOC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1
InChIInChI=1S/C21H27N3O3/c1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h10,12,25H,5-9,13H2,1-4H3
InChIKeySKWCUTILDARBPD-UHFFFAOYSA-N
XLogP2.21
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

6-Amino-7,7-dicyano-2-methyl-8-pyridin-4-yl-1,3,8,8a-tetrahydroisoquinoline-5-carboxylic acid;ethanol
CID 126478182
Ethyl 1-[4-cyano-4-(2-pyridinyl)-1-cyclohexenyl]-4-phenyl-4-piperidinecarboxylate
CID 13094166
2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoic acid
CID 118589122
tert-butyl 2-[3-cyano-4-(2-methyl-4-pyridinyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl]-2-methylpropanoate
CID 123751803
6-(1-hydroxy-2-methylpropan-2-yl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
CID 138518480
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
5-(6-azaspiro[2.5]octan-6-yl)-3-[(R)-cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 147731051
1-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]ethyl acetate
CID 148445592
5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 148938028
5-(7-azaspiro[3.5]nonan-7-yl)-3-cyclopropyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 149137866
5-(2-hydroxy-7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 149294296
5-(4-ethylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 149456690

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 157364463) is 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is SKWCUTILDARBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h10,12,25H,5-9,13H2,1-4H3.
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 369.47 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157364463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).