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

C28H27ClN4O5 — CID 168644906

IUPACdimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H27ClN4O5/c1-37-27(35)23-22(17-9-5-3-6-10-17)20(16-30)25(31)33(24(23)28(36)38-2)18-11-12-19(21(29)15-18)26(34)32-13-7-4-8-14-32/h3,5-6,9-12,15,22H,4,7-8,13-14,31H2,1-2H3
InChIKeyRVHJVXCVLRDCRP-UHFFFAOYSA-N
MW535.00 g/mol
LogP3.86
Rot. Bonds5

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

dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644906) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644906
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Namedimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C28H27ClN4O5/c1-37-27(35)23-22(17-9-5-3-6-10-17)20(16-30)25(31)33(24(23)28(36)38-2)18-11-12-19(21(29)15-18)26(34)32-13-7-4-8-14-32/h3,5-6,9-12,15,22H,4,7-8,13-14,31H2,1-2H3
InChIKeyRVHJVXCVLRDCRP-UHFFFAOYSA-N
XLogP3.86
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-1-(3-chloro-4-methylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641270
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-[2-chloro-5-(pyrrolidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643044
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644307
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642557
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
dimethyl 6-amino-1-[3,4-bis(trifluoromethyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644845
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-[4-[(2-chloro-4,5-difluorobenzoyl)amino]phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644127

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644906) is dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)N3CCCCC3)c(Cl)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is RVHJVXCVLRDCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-37-27(35)23-22(17-9-5-3-6-10-17)20(16-30)25(31)33(24(23)28(36)38-2)18-11-12-19(21(29)15-18)26(34)32-13-7-4-8-14-32/h3,5-6,9-12,15,22H,4,7-8,13-14,31H2,1-2H3.
What are the key properties of dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 535.00 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).