ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate

C23H25N3O4 — CID 3170946

IUPACethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27)
InChIKeyZLVWPXVOMNSVSK-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.57
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 3170946) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID3170946
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27)
InChIKeyZLVWPXVOMNSVSK-UHFFFAOYSA-N
XLogP3.57
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (CID 3170946) is ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc3cc(C)c(C)cc3[nH]c2=O)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is ZLVWPXVOMNSVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-7-18-20(23(28)29-6-2)19(16(11-24)21(25)30-18)15-10-14-8-12(3)13(4)9-17(14)26-22(15)27/h8-10,19H,5-7,25H2,1-4H3,(H,26,27).
What are the key properties of ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3170946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).