2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C24H23N4O4+ — CID 4751466

IUPAC2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccc[nH+]c4)c(=O)c32)cc1OC
InChIInChI=1S/C24H22N4O4/c1-14-9-20-22(24(29)28(14)13-15-5-4-8-27-12-15)21(17(11-25)23(26)32-20)16-6-7-18(30-2)19(10-16)31-3/h4-10,12,21H,13,26H2,1-3H3/p+1
InChIKeyVZOSJGBUFJYWLC-UHFFFAOYSA-O
MW431.47 g/mol
LogP2.25
Rot. Bonds5

About 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4751466) has the molecular formula C24H23N4O4+ and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4751466
Molecular FormulaC24H23N4O4+
Molecular Weight431.47 g/mol
Exact Mass431.17
IUPAC Name2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccc[nH+]c4)c(=O)c32)cc1OC
InChIInChI=1S/C24H22N4O4/c1-14-9-20-22(24(29)28(14)13-15-5-4-8-27-12-15)21(17(11-25)23(26)32-20)16-6-7-18(30-2)19(10-16)31-3/h4-10,12,21H,13,26H2,1-3H3/p+1
InChIKeyVZOSJGBUFJYWLC-UHFFFAOYSA-O
XLogP2.25
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751693
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3793838
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4549460
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41242881
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 25249051
(4R)-2-amino-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1386642
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
2-amino-4-(4-fluorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889697
2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4637665
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803411

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4751466) is 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccc[nH+]c4)c(=O)c32)cc1OC.
What is the InChIKey of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is VZOSJGBUFJYWLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H22N4O4/c1-14-9-20-22(24(29)28(14)13-15-5-4-8-27-12-15)21(17(11-25)23(26)32-20)16-6-7-18(30-2)19(10-16)31-3/h4-10,12,21H,13,26H2,1-3H3/p+1.
What are the key properties of 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4751466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).