(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C22H25N3O4 — CID 2026757

IUPAC(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CC(C)C)c(=O)c32)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-12(2)11-25-13(3)8-18-20(22(25)26)19(16(10-23)21(24)29-18)15-7-6-14(27-4)9-17(15)28-5/h6-9,12,19H,11,24H2,1-5H3/t19-/m0/s1
InChIKeyBYQCPCPWZZVCJS-IBGZPJMESA-N
MW395.46 g/mol
LogP3.05
Rot. Bonds5

About (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 2026757) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID2026757
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CC(C)C)c(=O)c32)c(OC)c1
InChIInChI=1S/C22H25N3O4/c1-12(2)11-25-13(3)8-18-20(22(25)26)19(16(10-23)21(24)29-18)15-7-6-14(27-4)9-17(15)28-5/h6-9,12,19H,11,24H2,1-5H3/t19-/m0/s1
InChIKeyBYQCPCPWZZVCJS-IBGZPJMESA-N
XLogP3.05
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(3-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4885778
2-amino-4-(2,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890601
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889080
2-amino-6-ethyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4893538
(4R)-2-amino-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6577661
2-amino-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4214665
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646
2-amino-4-(3-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4896461
2-amino-7-methyl-6-(3-morpholin-4-ylpropyl)-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4860001
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754014
(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-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 2026757) is (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CC(C)C)c(=O)c32)c(OC)c1.
What is the InChIKey of (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is BYQCPCPWZZVCJS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25N3O4/c1-12(2)11-25-13(3)8-18-20(22(25)26)19(16(10-23)21(24)29-18)15-7-6-14(27-4)9-17(15)28-5/h6-9,12,19H,11,24H2,1-5H3/t19-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 2026757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).