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

C20H17Cl2N3O4 — CID 1132030

IUPACethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C20H17Cl2N3O4/c1-3-28-20(26)17-15(8-21)29-19(24)13(9-23)16(17)12-6-10-4-5-11(27-2)7-14(10)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m1/s1
InChIKeyKUFCLJZSJHPWDQ-MRXNPFEDSA-N
MW434.28 g/mol
LogP3.76
Rot. Bonds5

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

ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate (PubChem CID 1132030) has the molecular formula C20H17Cl2N3O4 and a molecular weight of 434.28 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
PubChem CID1132030
Molecular FormulaC20H17Cl2N3O4
Molecular Weight434.28 g/mol
Exact Mass433.06
IUPAC Nameethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C20H17Cl2N3O4/c1-3-28-20(26)17-15(8-21)29-19(24)13(9-23)16(17)12-6-10-4-5-11(27-2)7-14(10)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m1/s1
InChIKeyKUFCLJZSJHPWDQ-MRXNPFEDSA-N
XLogP3.76
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
prop-2-enyl 6-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169411
5-acetyl-2-amino-4-(2-chloro-7-ethoxyquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169289
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-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1174919
diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 137332342
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
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-2-(chloromethyl)-5-cyano-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
CID 3725313

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate (CID 1132030) is ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1cc2ccc(OC)cc2nc1Cl.
What is the InChIKey of ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate?
The InChIKey is KUFCLJZSJHPWDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4/c1-3-28-20(26)17-15(8-21)29-19(24)13(9-23)16(17)12-6-10-4-5-11(27-2)7-14(10)25-18(12)22/h4-7,16H,3,8,24H2,1-2H3/t16-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate has a molecular weight of 434.28 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate is sourced from PubChem (CID 1132030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).