2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile

C19H18N2O7 — CID 645635

IUPAC2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-24-13-4-9(5-14(25-2)17(13)26-3)15-11(7-20)19(21)28-16-12(23)6-10(8-22)27-18(15)16/h4-6,15,22H,8,21H2,1-3H3
InChIKeyFXZXWEWAUHVYSG-UHFFFAOYSA-N
MW386.36 g/mol
LogP1.38
Rot. Bonds5

About 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile

2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile (PubChem CID 645635) has the molecular formula C19H18N2O7 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile
PubChem CID645635
Molecular FormulaC19H18N2O7
Molecular Weight386.36 g/mol
Exact Mass386.11
IUPAC Name2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc(OC)c1OC
InChIInChI=1S/C19H18N2O7/c1-24-13-4-9(5-14(25-2)17(13)26-3)15-11(7-20)19(21)28-16-12(23)6-10(8-22)27-18(15)16/h4-6,15,22H,8,21H2,1-3H3
InChIKeyFXZXWEWAUHVYSG-UHFFFAOYSA-N
XLogP1.38
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The IUPAC name of 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile (CID 645635) is 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc(OC)c1OC.
What is the InChIKey of 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile?
The InChIKey is FXZXWEWAUHVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O7/c1-24-13-4-9(5-14(25-2)17(13)26-3)15-11(7-20)19(21)28-16-12(23)6-10(8-22)27-18(15)16/h4-6,15,22H,8,21H2,1-3H3.
What are the key properties of 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile?
2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile has a molecular weight of 386.36 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(hydroxymethyl)-8-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile is sourced from PubChem (CID 645635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).