dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

C27H26N4O5 — CID 168644307

IUPACdimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16(32)30-12-11-17-9-10-20(13-19(17)15-30)31-24(27(34)36-3)23(26(33)35-2)22(21(14-28)25(31)29)18-7-5-4-6-8-18/h4-10,13,22H,11-12,15,29H2,1-3H3
InChIKeyNULNGWUTVUCHCN-UHFFFAOYSA-N
MW486.53 g/mol
LogP2.49
Rot. Bonds4

About dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168644307) has the molecular formula C27H26N4O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168644307
Molecular FormulaC27H26N4O5
Molecular Weight486.53 g/mol
Exact Mass486.19
IUPAC Namedimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O5/c1-16(32)30-12-11-17-9-10-20(13-19(17)15-30)31-24(27(34)36-3)23(26(33)35-2)22(21(14-28)25(31)29)18-7-5-4-6-8-18/h4-10,13,22H,11-12,15,29H2,1-3H3
InChIKeyNULNGWUTVUCHCN-UHFFFAOYSA-N
XLogP2.49
TPSA125.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-1-(3-oxo-2,4-dihydro-1H-isoquinolin-7-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644162
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-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645026
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-4-phenyl-1-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]-4H-pyridine-2,3-dicarboxylate
CID 168643098
dimethyl 6-amino-5-cyano-1-(3-cyano-4-methylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641109
dimethyl 6-amino-1-(4-chloro-3-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641260
dimethyl 6-amino-1-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644906
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168644307) is dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(C)=O)CC3)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NULNGWUTVUCHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5/c1-16(32)30-12-11-17-9-10-20(13-19(17)15-30)31-24(27(34)36-3)23(26(33)35-2)22(21(14-28)25(31)29)18-7-5-4-6-8-18/h4-10,13,22H,11-12,15,29H2,1-3H3.
What are the key properties of dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 486.53 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168644307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).