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

C29H31N5O5 — CID 168642557

IUPACdimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-19(35)32-14-7-15-33(17-16-32)21-10-12-22(13-11-21)34-26(29(37)39-3)25(28(36)38-2)24(23(18-30)27(34)31)20-8-5-4-6-9-20/h4-6,8-13,24H,7,14-17,31H2,1-3H3
InChIKeyARYXAHFRXGKPKF-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.64
Rot. Bonds5

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

dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642557) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168642557
Molecular FormulaC29H31N5O5
Molecular Weight529.60 g/mol
Exact Mass529.23
IUPAC Namedimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C29H31N5O5/c1-19(35)32-14-7-15-33(17-16-32)21-10-12-22(13-11-21)34-26(29(37)39-3)25(28(36)38-2)24(23(18-30)27(34)31)20-8-5-4-6-9-20/h4-6,8-13,24H,7,14-17,31H2,1-3H3
InChIKeyARYXAHFRXGKPKF-UHFFFAOYSA-N
XLogP2.64
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-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-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642969
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643399
dimethyl 6-amino-5-cyano-1-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643572
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642386
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 6-amino-5-cyano-4-phenyl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168642083
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168642557) is dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCCN(C(C)=O)CC3)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ARYXAHFRXGKPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-19(35)32-14-7-15-33(17-16-32)21-10-12-22(13-11-21)34-26(29(37)39-3)25(28(36)38-2)24(23(18-30)27(34)31)20-8-5-4-6-9-20/h4-6,8-13,24H,7,14-17,31H2,1-3H3.
What are the key properties of dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 529.60 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(4-acetyl-1,4-diazepan-1-yl)phenyl]-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).