6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

C18H22N4O4 — CID 138518215

IUPAC6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(O)CO)cc23)CC1
InChIInChI=1S/C18H22N4O4/c1-18(26-2)3-5-22(6-4-18)16-11-7-13(15(24)10-23)20-9-14(11)21-17(25)12(16)8-19/h7,9,15,23-24H,3-6,10H2,1-2H3,(H,21,25)
InChIKeyDGXGNWWPBJLCGL-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.83
Rot. Bonds4

About 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile

6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (PubChem CID 138518215) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
PubChem CID138518215
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile
SMILESCOC1(C)CCN(c2c(C#N)c(=O)[nH]c3cnc(C(O)CO)cc23)CC1
InChIInChI=1S/C18H22N4O4/c1-18(26-2)3-5-22(6-4-18)16-11-7-13(15(24)10-23)20-9-14(11)21-17(25)12(16)8-19/h7,9,15,23-24H,3-6,10H2,1-2H3,(H,21,25)
InChIKeyDGXGNWWPBJLCGL-UHFFFAOYSA-N
XLogP0.83
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile (CID 138518215) is 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-(1,2-dihydroxyethyl)-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)CO)cc23)CC1.
What is the InChIKey of 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
The InChIKey is DGXGNWWPBJLCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-18(26-2)3-5-22(6-4-18)16-11-7-13(15(24)10-23)20-9-14(11)21-17(25)12(16)8-19/h7,9,15,23-24H,3-6,10H2,1-2H3,(H,21,25).
What are the key properties of 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile?
6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 358.40 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-dihydroxyethyl)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 138518215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).