3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

C41H53N9O11 — CID 160602805

About 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (PubChem CID 160602805) has the molecular formula C41H53N9O11 and a molecular weight of 847.93 g/mol. Its IUPAC name is 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 160602805
• Molecular Formula: C41H53N9O11
• Molecular Weight: 847.93 g/mol
• Exact Mass: 847.39
• IUPAC Name: 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
• SMILES: COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)CCC(O)CO)cc23)CC1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)O)cc23)CC1.NCC(O)CO
• InChI: InChI=1S/C21H26N4O5.C17H18N4O4.C3H9NO2/c1-21(30-2)5-7-25(8-6-21)19-14-9-16(18(28)4-3-13(27)12-26)23-11-17(14)24-20(29)15(19)10-22;1-17(25-2)3-5-21(6-4-17)14-10-7-12(16(23)24)19-9-13(10)20-15(22)11(14)8-18;4-1-3(6)2-5/h9,11,13,26-27H,3-8,12H2,1-2H3,(H,24,29);7,9H,3-6H2,1-2H3,(H,20,22)(H,23,24);3,5-6H,1-2,4H2
• InChIKey: REMQZTVMOOYAGJ-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 325.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.93
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (CID 160602805) is 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)CCC(O)CO)cc23)CC1.COC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(=O)O)cc23)CC1.NCC(O)CO.

What is the InChIKey of 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is REMQZTVMOOYAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5.C17H18N4O4.C3H9NO2/c1-21(30-2)5-7-25(8-6-21)19-14-9-16(18(28)4-3-13(27)12-26)23-11-17(14)24-20(29)15(19)10-22;1-17(25-2)3-5-21(6-4-17)14-10-7-12(16(23)24)19-9-13(10)20-15(22)11(14)8-18;4-1-3(6)2-5/h9,11,13,26-27H,3-8,12H2,1-2H3,(H,24,29);7,9H,3-6H2,1-2H3,(H,20,22)(H,23,24);3,5-6H,1-2,4H2.

What are the key properties of 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?

3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 847.93 g/mol, XLogP of 0.91, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminopropane-1,2-diol;3-cyano-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-6-carboxylic acid;6-(4,5-dihydroxypentanoyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 160602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).