diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate

C30H30N4O8 — CID 167713893

IUPACdiethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2cc(OC)c(OC)c(OC)c2)C(N)=C(C#N)C1c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C30H30N4O8/c1-6-41-29(36)25-24(18-14-23(35)33-20-11-9-8-10-17(18)20)19(15-31)28(32)34(26(25)30(37)42-7-2)16-12-21(38-3)27(40-5)22(13-16)39-4/h8-14,24H,6-7,32H2,1-5H3,(H,33,35)
InChIKeyZSTNABWPZYQTOQ-UHFFFAOYSA-N
MW574.59 g/mol
LogP3.23
Rot. Bonds9

About diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate

diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate (PubChem CID 167713893) has the molecular formula C30H30N4O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate
PubChem CID167713893
Molecular FormulaC30H30N4O8
Molecular Weight574.59 g/mol
Exact Mass574.21
IUPAC Namediethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2cc(OC)c(OC)c(OC)c2)C(N)=C(C#N)C1c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C30H30N4O8/c1-6-41-29(36)25-24(18-14-23(35)33-20-11-9-8-10-17(18)20)19(15-31)28(32)34(26(25)30(37)42-7-2)16-12-21(38-3)27(40-5)22(13-16)39-4/h8-14,24H,6-7,32H2,1-5H3,(H,33,35)
InChIKeyZSTNABWPZYQTOQ-UHFFFAOYSA-N
XLogP3.23
TPSA166.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

diethyl 6-amino-1-[4-[2-amino-4-(2-bromophenyl)-3-cyano-5,6-bis(ethoxycarbonyl)-4H-pyridin-1-yl]phenyl]-4-(2-bromophenyl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 139219448
3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
CID 168644058
diethyl 6-amino-5-cyano-1,4-bis(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332333
diethyl 6-amino-4-(4-bromophenyl)-5-cyano-1-(4-methoxyphenyl)-4H-pyridine-2,3-dicarboxylate
CID 137332329
dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
diethyl 6-amino-1-(4-bromophenyl)-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-4H-pyridine-2,3-dicarboxylate
CID 137332342
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
dimethyl 6-amino-5-cyano-1-(4-ethoxy-3-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642942
dimethyl 6-amino-5-cyano-1-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641789
9-O-ethyl 2-O-methyl (8R)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
CID 2722085
9-O-ethyl 2-O-methyl (8S)-6-amino-7-cyano-8-(2,4-dimethoxyphenyl)-4-oxo-8H-pyrido[2,1-b][1,3]thiazine-2,9-dicarboxylate
CID 2722084
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836

Frequently Asked Questions

What is the IUPAC name of diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate (CID 167713893) is diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2cc(OC)c(OC)c(OC)c2)C(N)=C(C#N)C1c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
The InChIKey is ZSTNABWPZYQTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O8/c1-6-41-29(36)25-24(18-14-23(35)33-20-11-9-8-10-17(18)20)19(15-31)28(32)34(26(25)30(37)42-7-2)16-12-21(38-3)27(40-5)22(13-16)39-4/h8-14,24H,6-7,32H2,1-5H3,(H,33,35).
What are the key properties of diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate?
diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate has a molecular weight of 574.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-amino-5-cyano-4-(2-oxo-1H-quinolin-4-yl)-1-(3,4,5-trimethoxyphenyl)-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 167713893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).