ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate

C22H23N3O5 — CID 1174933

IUPACethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc3cc(OC)ccc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyBFHRFWZMFCDGLH-GOSISDBHSA-N
MW409.44 g/mol
LogP2.96
Rot. Bonds6

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

ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 1174933) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID1174933
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Nameethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc3cc(OC)ccc3[nH]c2=O)C(C#N)=C(N)O1
InChIInChI=1S/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,26)/t18-/m1/s1
InChIKeyBFHRFWZMFCDGLH-GOSISDBHSA-N
XLogP2.96
TPSA127.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-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

Related Compounds

ethyl (4R)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate
CID 1174932
ethyl (4R)-6-amino-5-cyano-4-(6-ethoxy-2-oxo-1H-quinolin-3-yl)-2-methyl-4H-pyran-3-carboxylate
CID 1135286
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4S)-6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 777256
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(7-methyl-2-oxo-1H-quinolin-3-yl)-4H-pyran-3-carboxylate
CID 1135124
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4R)-6-amino-4-(5-bromo-2,4-dimethoxyphenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 1068158
ethyl 6-amino-5-cyano-4-[2-(cyanomethoxy)-4-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391456
ethyl (4R)-6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 1132030
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate (CID 1174933) is ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc3cc(OC)ccc3[nH]c2=O)C(C#N)=C(N)O1.
What is the InChIKey of ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is BFHRFWZMFCDGLH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-4-6-17-19(22(27)29-5-2)18(15(11-23)20(24)30-17)14-10-12-9-13(28-3)7-8-16(12)25-21(14)26/h7-10,18H,4-6,24H2,1-3H3,(H,25,26)/t18-/m1/s1.
What are the key properties of ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-5-cyano-4-(6-methoxy-2-oxo-1H-quinolin-3-yl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1174933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).