(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C21H16N2O5 — CID 1204077

IUPAC(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C21H16N2O5/c1-25-15-8-7-11(9-16(15)26-2)17-13(10-22)20(23)28-19-12-5-3-4-6-14(12)27-21(24)18(17)19/h3-9,17H,23H2,1-2H3/t17-/m0/s1
InChIKeyZURZUEVTMFHGFH-KRWDZBQOSA-N
MW376.37 g/mol
LogP3.03
Rot. Bonds3

About (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 1204077) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
PubChem CID1204077
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
SMILESCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C21H16N2O5/c1-25-15-8-7-11(9-16(15)26-2)17-13(10-22)20(23)28-19-12-5-3-4-6-14(12)27-21(24)18(17)19/h3-9,17H,23H2,1-2H3/t17-/m0/s1
InChIKeyZURZUEVTMFHGFH-KRWDZBQOSA-N
XLogP3.03
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-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

Related Compounds

2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
2-amino-4-(4-methoxy-3-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 4042475
(4R)-2-amino-4-(3-methoxy-4-pentoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40795980
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-5-oxo-4-(2,4,6-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 56694097
(4S)-2-amino-4-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1286399
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4S)-2-amino-4-(2,4-dimethoxy-3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 40543859
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2009922

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 1204077) is (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1OC.
What is the InChIKey of (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
The InChIKey is ZURZUEVTMFHGFH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-25-15-8-7-11(9-16(15)26-2)17-13(10-22)20(23)28-19-12-5-3-4-6-14(12)27-21(24)18(17)19/h3-9,17H,23H2,1-2H3/t17-/m0/s1.
What are the key properties of (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?
(4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 376.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 1204077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).