dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C29H21ClN4O5 — CID 168644245

IUPACdimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClN4O5/c1-37-28(35)24-23(16-6-4-3-5-7-16)20(15-31)26(32)34(25(24)29(36)38-2)19-11-8-17(9-12-19)27-33-21-14-18(30)10-13-22(21)39-27/h3-14,23H,32H2,1-2H3
InChIKeyPNTBKKUIPOMXDD-UHFFFAOYSA-N
MW540.96 g/mol
LogP5.05
Rot. Bonds5

About dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644245) has the molecular formula C29H21ClN4O5 and a molecular weight of 540.96 g/mol. Its IUPAC name is dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644245
Molecular FormulaC29H21ClN4O5
Molecular Weight540.96 g/mol
Exact Mass540.12
IUPAC Namedimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H21ClN4O5/c1-37-28(35)24-23(16-6-4-3-5-7-16)20(15-31)26(32)34(25(24)29(36)38-2)19-11-8-17(9-12-19)27-33-21-14-18(30)10-13-22(21)39-27/h3-14,23H,32H2,1-2H3
InChIKeyPNTBKKUIPOMXDD-UHFFFAOYSA-N
XLogP5.05
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.96
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate 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

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
dimethyl 6-amino-5-cyano-1-[4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642384
dimethyl 6-amino-5-cyano-1-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644824
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 4-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
CID 168644816
dimethyl 6-amino-5-cyano-1-[3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643369
dimethyl 6-amino-5-cyano-1-[4-(3-methoxycarbonylphenyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643329
dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-1-(2-chloro-4-methylquinolin-7-yl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643616
dimethyl 6-amino-5-cyano-1-[3-hydroxy-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645707

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644245) is dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3nc4cc(Cl)ccc4o3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is PNTBKKUIPOMXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN4O5/c1-37-28(35)24-23(16-6-4-3-5-7-16)20(15-31)26(32)34(25(24)29(36)38-2)19-11-8-17(9-12-19)27-33-21-14-18(30)10-13-22(21)39-27/h3-14,23H,32H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 540.96 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).