2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C21H23N3O6 — CID 16803407

IUPAC2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCO)c(=O)c32)c(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-11-9-15-17(21(26)24(11)7-8-25)16(13(10-22)20(23)30-15)12-5-6-14(27-2)19(29-4)18(12)28-3/h5-6,9,16,25H,7-8,23H2,1-4H3
InChIKeyGIHLEWVHRRQHJX-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 16803407) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID16803407
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCO)c(=O)c32)c(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-11-9-15-17(21(26)24(11)7-8-25)16(13(10-22)20(23)30-15)12-5-6-14(27-2)19(29-4)18(12)28-3/h5-6,9,16,25H,7-8,23H2,1-4H3
InChIKeyGIHLEWVHRRQHJX-UHFFFAOYSA-N
XLogP1.39
TPSA128.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 16803407) is 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(CCO)c(=O)c32)c(OC)c1OC.
What is the InChIKey of 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is GIHLEWVHRRQHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11-9-15-17(21(26)24(11)7-8-25)16(13(10-22)20(23)30-15)12-5-6-14(27-2)19(29-4)18(12)28-3/h5-6,9,16,25H,7-8,23H2,1-4H3.
What are the key properties of 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 413.43 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 16803407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).