2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C26H25N3O4 — CID 4888159

IUPAC2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(CCc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C26H25N3O4/c1-16-13-23-24(26(32)29(16)12-11-18-8-10-21(30)22(31)14-18)19(20(15-27)25(28)33-23)9-7-17-5-3-2-4-6-17/h2-6,8,10,13-14,19,30-31H,7,9,11-12,28H2,1H3
InChIKeyHIIWPPWDLKTZFC-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.61
Rot. Bonds6

About 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4888159) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4888159
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(CCc1ccccc1)C(C#N)=C(N)O2
InChIInChI=1S/C26H25N3O4/c1-16-13-23-24(26(32)29(16)12-11-18-8-10-21(30)22(31)14-18)19(20(15-27)25(28)33-23)9-7-17-5-3-2-4-6-17/h2-6,8,10,13-14,19,30-31H,7,9,11-12,28H2,1H3
InChIKeyHIIWPPWDLKTZFC-UHFFFAOYSA-N
XLogP3.61
TPSA121.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4888159) is 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)C(CCc1ccccc1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is HIIWPPWDLKTZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-16-13-23-24(26(32)29(16)12-11-18-8-10-21(30)22(31)14-18)19(20(15-27)25(28)33-23)9-7-17-5-3-2-4-6-17/h2-6,8,10,13-14,19,30-31H,7,9,11-12,28H2,1H3.
What are the key properties of 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 443.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3,4-dihydroxyphenyl)ethyl]-7-methyl-5-oxo-4-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4888159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).