diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate

C28H24BrClN4O5 — CID 137332342

IUPACdiethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(N)=C(C#N)C1c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C28H24BrClN4O5/c1-4-38-27(35)23-22(19-12-15-6-11-18(37-3)13-21(15)33-25(19)30)20(14-31)26(32)34(24(23)28(36)39-5-2)17-9-7-16(29)8-10-17/h6-13,22H,4-5,32H2,1-3H3
InChIKeyORQIUGKLEDVRQU-UHFFFAOYSA-N
MW611.88 g/mol
LogP5.34
Rot. Bonds7

About diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate

diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate (PubChem CID 137332342) has the molecular formula C28H24BrClN4O5 and a molecular weight of 611.88 g/mol. Its IUPAC name is diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
PubChem CID137332342
Molecular FormulaC28H24BrClN4O5
Molecular Weight611.88 g/mol
Exact Mass610.06
IUPAC Namediethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(N)=C(C#N)C1c1cc2ccc(OC)cc2nc1Cl
InChIInChI=1S/C28H24BrClN4O5/c1-4-38-27(35)23-22(19-12-15-6-11-18(37-3)13-21(15)33-25(19)30)20(14-31)26(32)34(24(23)28(36)39-5-2)17-9-7-16(29)8-10-17/h6-13,22H,4-5,32H2,1-3H3
InChIKeyORQIUGKLEDVRQU-UHFFFAOYSA-N
XLogP5.34
TPSA127.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332329
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030
diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
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 (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
ethyl 6-amino-4-(2-bromo-5-methoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390349
diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 167713893

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate (CID 137332342) is diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Br)cc2)C(N)=C(C#N)C1c1cc2ccc(OC)cc2nc1Cl.
What is the InChIKey of diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ORQIUGKLEDVRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClN4O5/c1-4-38-27(35)23-22(19-12-15-6-11-18(37-3)13-21(15)33-25(19)30)20(14-31)26(32)34(24(23)28(36)39-5-2)17-9-7-16(29)8-10-17/h6-13,22H,4-5,32H2,1-3H3.
What are the key properties of diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate?
diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate has a molecular weight of 611.88 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 137332342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).