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

C23H23N3O6 — CID 666216

IUPAC2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc2c1OCO2
InChIInChI=1S/C23H23N3O6/c1-12-6-16-20(23(27)26(12)10-14-4-3-5-29-14)19(15(9-24)22(25)32-16)13-7-17(28-2)21-18(8-13)30-11-31-21/h6-8,14,19H,3-5,10-11,25H2,1-2H3
InChIKeyUAAQQDPYTZXMIW-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.29
Rot. Bonds4

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

2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 666216) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID666216
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc2c1OCO2
InChIInChI=1S/C23H23N3O6/c1-12-6-16-20(23(27)26(12)10-14-4-3-5-29-14)19(15(9-24)22(25)32-16)13-7-17(28-2)21-18(8-13)30-11-31-21/h6-8,14,19H,3-5,10-11,25H2,1-2H3
InChIKeyUAAQQDPYTZXMIW-UHFFFAOYSA-N
XLogP2.29
TPSA117.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-7-methyl-6-[2-(4-morpholinyl)ethyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-C]pyridine-3-carbonitrile
CID 662014
2-amino-6-[3-(diethylamino)propyl]-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 662066
2-amino-4-(1,3-benzodioxol-5-yl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 665921
2-amino-7-methyl-6-[3-(4-morpholinyl)propyl]-5-oxo-4-(2,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 666401
2-amino-6-(3-(diethylamino)propyl)-7-methyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661955
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-(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)-6-ethyl-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891709
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
2-amino-7-methyl-6-(2-morpholinoethyl)-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5203912
2-amino-6-(2-hydroxyethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803407

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 666216) is 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1cc(C2C(C#N)=C(N)Oc3cc(C)n(CC4CCCO4)c(=O)c32)cc2c1OCO2.
What is the InChIKey of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is UAAQQDPYTZXMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-12-6-16-20(23(27)26(12)10-14-4-3-5-29-14)19(15(9-24)22(25)32-16)13-7-17(28-2)21-18(8-13)30-11-31-21/h6-8,14,19H,3-5,10-11,25H2,1-2H3.
What are the key properties of 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 437.45 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 666216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).