2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C27H25N3O6 — CID 665921

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C27H25N3O6/c1-15-10-23-25(27(31)30(15)9-8-16-4-6-19(32-2)21(11-16)33-3)24(18(13-28)26(29)36-23)17-5-7-20-22(12-17)35-14-34-20/h4-7,10-12,24H,8-9,14,29H2,1-3H3
InChIKeyGFIKCKAEERGLQO-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.36
Rot. Bonds6

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 665921) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID665921
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C27H25N3O6/c1-15-10-23-25(27(31)30(15)9-8-16-4-6-19(32-2)21(11-16)33-3)24(18(13-28)26(29)36-23)17-5-7-20-22(12-17)35-14-34-20/h4-7,10-12,24H,8-9,14,29H2,1-3H3
InChIKeyGFIKCKAEERGLQO-UHFFFAOYSA-N
XLogP3.36
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-(1,3-Benzodioxol-5-ylmethylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 2940243
2-amino-4-(3,4-diethoxyphenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661803
2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661873
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(tetrahydrofuran-2-ylmethyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666216
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3295204
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4318024
2-amino-4-(7-methoxybenzo[d][1,3]dioxol-5-yl)-7-methyl-5-oxo-6-phenethyl-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661991
2-Amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 2839392
2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891709
3-(1,3-Benzodioxol-5-yl)-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122187193
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-[2-(4-morpholinyl)ethyl]-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
2-amino-6,7-dimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16438688

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 665921) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is GFIKCKAEERGLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-15-10-23-25(27(31)30(15)9-8-16-4-6-19(32-2)21(11-16)33-3)24(18(13-28)26(29)36-23)17-5-7-20-22(12-17)35-14-34-20/h4-7,10-12,24H,8-9,14,29H2,1-3H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 487.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 665921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).