6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride

C40H51ClN8O7 — CID 161267372

IUPAC6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride
SMILESCNC.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)N(C)C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C20H24N4O3.C18H19N3O4.C2H7N.ClH/c1-20(27-4)5-7-24(8-6-20)18-14-10-16(19(26)23(2)3)22-12-13(14)9-17(25)15(18)11-21;1-18(25-2)3-5-21(6-4-18)16-12-8-14(17(23)24)20-10-11(12)7-15(22)13(16)9-19;1-3-2;/h10,12H,5-9H2,1-4H3;8,10H,3-7H2,1-2H3,(H,23,24);3H,1-2H3;1H
InChIKeyWYIABIAHYOVVIW-UHFFFAOYSA-N
MW791.35 g/mol
LogP3.54
Rot. Bonds6

About 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride (PubChem CID 161267372) has the molecular formula C40H51ClN8O7 and a molecular weight of 791.35 g/mol. Its IUPAC name is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride
PubChem CID161267372
Molecular FormulaC40H51ClN8O7
Molecular Weight791.35 g/mol
Exact Mass790.36
IUPAC Name6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride
SMILESCNC.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)N(C)C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.Cl
InChIInChI=1S/C20H24N4O3.C18H19N3O4.C2H7N.ClH/c1-20(27-4)5-7-24(8-6-20)18-14-10-16(19(26)23(2)3)22-12-13(14)9-17(25)15(18)11-21;1-18(25-2)3-5-21(6-4-18)16-12-8-14(17(23)24)20-10-11(12)7-15(22)13(16)9-19;1-3-2;/h10,12H,5-9H2,1-4H3;8,10H,3-7H2,1-2H3,(H,23,24);3H,1-2H3;1H
InChIKeyWYIABIAHYOVVIW-UHFFFAOYSA-N
XLogP3.54
TPSA202.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride with MolForge

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Related Compounds

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[3-(1-methylpiperidin-4-yl)propanoyl]-7-oxo-8H-isoquinoline-6-carbonitrile;(1-methylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 160272815
6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(4-methoxy-4-methylpiperidin-1-yl)-3-[2-(1-methylazetidin-3-yl)acetyl]-7-oxo-8H-isoquinoline-6-carbonitrile;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
CID 160648568
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-(1-methylazetidin-3-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;1-methylazetidin-3-amine;2,2,2-trifluoroacetic acid
CID 164993416
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-1H-1,7-naphthyridine-6-carboxamide;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;(1-methylpiperidin-4-yl)methanamine;2,2,2-trifluoroacetic acid
CID 165014595
3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;methane
CID 157111824
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
sodium;3-(1,2-dihydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-formyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;oxolan-2-ol;periodate
CID 157270982
5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinoline-3-carboxylic acid;5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-3-propanoyl-8H-isoquinoline-6-carbonitrile;methanamine;methane
CID 157445092
3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;4-(4-methoxy-4-methylpiperidin-1-yl)-6-[2-(1-methylpiperidin-4-yl)acetyl]-2-oxo-1H-1,7-naphthyridine-3-carbonitrile;1-methylpiperidin-4-amine
CID 157513409
CID 157598123
CID 157598123
3-acetyl-5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157657454
magnesium;3-acetyl-5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(2-hydroxypropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;carbanide;chloride
CID 157787718

Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride?
The IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride (CID 161267372) is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride.
What is the SMILES notation for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride?
The canonical SMILES for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride is CNC.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)N(C)C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.Cl.
What is the InChIKey of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride?
The InChIKey is WYIABIAHYOVVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3.C18H19N3O4.C2H7N.ClH/c1-20(27-4)5-7-24(8-6-20)18-14-10-16(19(26)23(2)3)22-12-13(14)9-17(25)15(18)11-21;1-18(25-2)3-5-21(6-4-18)16-12-8-14(17(23)24)20-10-11(12)7-15(22)13(16)9-19;1-3-2;/h10,12H,5-9H2,1-4H3;8,10H,3-7H2,1-2H3,(H,23,24);3H,1-2H3;1H.
What are the key properties of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride?
6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride has a molecular weight of 791.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-N,N-dimethyl-7-oxo-8H-isoquinoline-3-carboxamide;6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 161267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).