prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C22H20ClN3O4 — CID 3169411

IUPACprop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(OCC)cc2nc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-4-8-29-22(27)18-12(3)30-21(25)16(11-24)19(18)15-9-13-6-7-14(28-5-2)10-17(13)26-20(15)23/h4,6-7,9-10,19H,1,5,8,25H2,2-3H3
InChIKeyDARLVHHTKVVSJC-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.10
Rot. Bonds6

About prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3169411) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3169411
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Nameprop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(OCC)cc2nc1Cl
InChIInChI=1S/C22H20ClN3O4/c1-4-8-29-22(27)18-12(3)30-21(25)16(11-24)19(18)15-9-13-6-7-14(28-5-2)10-17(13)26-20(15)23/h4,6-7,9-10,19H,1,5,8,25H2,2-3H3
InChIKeyDARLVHHTKVVSJC-UHFFFAOYSA-N
XLogP4.10
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
prop-2-enyl (4S)-6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119679
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 3169150
prop-2-enyl 6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3485504
2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3169411) is prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2ccc(OCC)cc2nc1Cl.
What is the InChIKey of prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is DARLVHHTKVVSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c1-4-8-29-22(27)18-12(3)30-21(25)16(11-24)19(18)15-9-13-6-7-14(28-5-2)10-17(13)26-20(15)23/h4,6-7,9-10,19H,1,5,8,25H2,2-3H3.
What are the key properties of prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 425.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3169411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).