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

C19H18N2O6 — CID 2828675

IUPAC2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6/c1-9-5-12-16(19(22)26-9)15(11(8-20)18(21)27-12)10-6-13(23-2)17(25-4)14(7-10)24-3/h5-7,15H,21H2,1-4H3
InChIKeyXBHWLBRJORRXJU-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.19
Rot. Bonds4

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

2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 2828675) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID2828675
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(OC)c1OC
InChIInChI=1S/C19H18N2O6/c1-9-5-12-16(19(22)26-9)15(11(8-20)18(21)27-12)10-6-13(23-2)17(25-4)14(7-10)24-3/h5-7,15H,21H2,1-4H3
InChIKeyXBHWLBRJORRXJU-UHFFFAOYSA-N
XLogP2.19
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 2828675) is 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc(OC)c1OC.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is XBHWLBRJORRXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-9-5-12-16(19(22)26-9)15(11(8-20)18(21)27-12)10-6-13(23-2)17(25-4)14(7-10)24-3/h5-7,15H,21H2,1-4H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 370.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 2828675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).