6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine

C45H61N9O7 — CID 159048184

About 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine (PubChem CID 159048184) has the molecular formula C45H61N9O7 and a molecular weight of 840.04 g/mol. Its IUPAC name is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine
• PubChem CID: 159048184
• Molecular Formula: C45H61N9O7
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.47
• IUPAC Name: 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCN.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CCCN(C)C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C23H30N4O3.C18H19N3O4.C4H12N2/c1-23(30-4)7-10-27(11-8-23)22-17-13-19(20(28)6-5-9-26(2)3)25-15-16(17)12-21(29)18(22)14-24;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;1-6(2)4-3-5/h13,15H,5-12H2,1-4H3;8,10H,3-7H2,1-2H3,(H,23,24);3-5H2,1-2H3
• InChIKey: JWXONZZCXJNCMJ-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 219.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine?

The IUPAC name of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine (CID 159048184) is 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine is CN(C)CCN.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)CCCN(C)C)cc32)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(=O)O)cc32)CC1.

What is the InChIKey of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine?

The InChIKey is JWXONZZCXJNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3.C18H19N3O4.C4H12N2/c1-23(30-4)7-10-27(11-8-23)22-17-13-19(20(28)6-5-9-26(2)3)25-15-16(17)12-21(29)18(22)14-24;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;1-6(2)4-3-5/h13,15H,5-12H2,1-4H3;8,10H,3-7H2,1-2H3,(H,23,24);3-5H2,1-2H3.

What are the key properties of 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine?

6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine has a molecular weight of 840.04 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 159048184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).