2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

C20H22N2O5 — CID 2839017

IUPAC2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC
InChIInChI=1S/C20H22N2O5/c1-10-5-13(23)19-17(6-10)27-20(22)12(9-21)18(19)11-7-15(25-3)16(26-4)8-14(11)24-2/h7-8,10,18H,5-6,22H2,1-4H3
InChIKeySQVQEPYBUYDLRQ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.77
Rot. Bonds4

About 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile

2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2839017) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2839017
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESCOc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC
InChIInChI=1S/C20H22N2O5/c1-10-5-13(23)19-17(6-10)27-20(22)12(9-21)18(19)11-7-15(25-3)16(26-4)8-14(11)24-2/h7-8,10,18H,5-6,22H2,1-4H3
InChIKeySQVQEPYBUYDLRQ-UHFFFAOYSA-N
XLogP2.77
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2839017) is 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is COc1cc(OC)c(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)cc1OC.
What is the InChIKey of 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is SQVQEPYBUYDLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-10-5-13(23)19-17(6-10)27-20(22)12(9-21)18(19)11-7-15(25-3)16(26-4)8-14(11)24-2/h7-8,10,18H,5-6,22H2,1-4H3.
What are the key properties of 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 370.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2839017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).