ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate

C20H17Cl2N3O3 — CID 1130170

IUPACethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-3-27-20(26)17-15(8-21)28-19(24)13(9-23)16(17)12-7-11-5-4-10(2)6-14(11)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m0/s1
InChIKeyFYZMPDNGNGILBY-INIZCTEOSA-N
MW418.28 g/mol
LogP4.06
Rot. Bonds4

About ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate (PubChem CID 1130170) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
PubChem CID1130170
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Nameethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C20H17Cl2N3O3/c1-3-27-20(26)17-15(8-21)28-19(24)13(9-23)16(17)12-7-11-5-4-10(2)6-14(11)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m0/s1
InChIKeyFYZMPDNGNGILBY-INIZCTEOSA-N
XLogP4.06
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate 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

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-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(4-methylphenyl)-4H-pyran-3-carboxylate
CID 3836954
ethyl (4R)-6-amino-4-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1174919
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-iodophenyl)-4H-pyran-3-carboxylate
CID 3843670
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3514864

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate (CID 1130170) is ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1cc2ccc(C)cc2nc1Cl.
What is the InChIKey of ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate?
The InChIKey is FYZMPDNGNGILBY-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-3-27-20(26)17-15(8-21)28-19(24)13(9-23)16(17)12-7-11-5-4-10(2)6-14(11)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate has a molecular weight of 418.28 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate is sourced from PubChem (CID 1130170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).