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

C36H34N6O5 — CID 168643499

IUPACdimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C36H34N6O5/c1-46-35(44)30-29(22-12-6-5-7-13-22)26(21-37)33(38)42(32(30)36(45)47-2)28-20-23(16-17-27(28)41-18-10-3-4-11-19-41)31-24-14-8-9-15-25(24)34(43)40-39-31/h5-9,12-17,20,29H,3-4,10-11,18-19,38H2,1-2H3,(H,40,43)
InChIKeyPOQQVOZLWLLUSV-UHFFFAOYSA-N
MW630.71 g/mol
LogP4.87
Rot. Bonds6

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

dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643499) has the molecular formula C36H34N6O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643499
Molecular FormulaC36H34N6O5
Molecular Weight630.71 g/mol
Exact Mass630.26
IUPAC Namedimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C36H34N6O5/c1-46-35(44)30-29(22-12-6-5-7-13-22)26(21-37)33(38)42(32(30)36(45)47-2)28-20-23(16-17-27(28)41-18-10-3-4-11-19-41)31-24-14-8-9-15-25(24)34(43)40-39-31/h5-9,12-17,20,29H,3-4,10-11,18-19,38H2,1-2H3,(H,40,43)
InChIKeyPOQQVOZLWLLUSV-UHFFFAOYSA-N
XLogP4.87
TPSA154.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 6-amino-5-cyano-1-(5-methyl-2-piperidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641963
dimethyl 6-amino-5-cyano-1-(5-fluoro-2-pyrrolidin-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644050
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648354
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4,5,6,7-tetrahydro-1H-indazol-3-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168644900
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-(4-methoxy-2-methoxycarbonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641452
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
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-(5-methyl-2-pyrrol-1-ylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642356
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643499) is dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(-c3n[nH]c(=O)c4ccccc34)ccc2N2CCCCCC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is POQQVOZLWLLUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O5/c1-46-35(44)30-29(22-12-6-5-7-13-22)26(21-37)33(38)42(32(30)36(45)47-2)28-20-23(16-17-27(28)41-18-10-3-4-11-19-41)31-24-14-8-9-15-25(24)34(43)40-39-31/h5-9,12-17,20,29H,3-4,10-11,18-19,38H2,1-2H3,(H,40,43).
What are the key properties of dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 630.71 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-1-[2-(azepan-1-yl)-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).