methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C20H18ClN3O3 — CID 1151154

IUPACmethyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)cc(C)c2nc1Cl
InChIInChI=1S/C20H18ClN3O3/c1-9-5-10(2)17-12(6-9)7-13(18(21)24-17)16-14(8-22)19(23)27-11(3)15(16)20(25)26-4/h5-7,16H,23H2,1-4H3/t16-/m0/s1
InChIKeyHSDQSWFZXQJFMP-INIZCTEOSA-N
MW383.84 g/mol
LogP3.76
Rot. Bonds2

About methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1151154) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID1151154
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Namemethyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)cc(C)c2nc1Cl
InChIInChI=1S/C20H18ClN3O3/c1-9-5-10(2)17-12(6-9)7-13(18(21)24-17)16-14(8-22)19(23)27-11(3)15(16)20(25)26-4/h5-7,16H,23H2,1-4H3/t16-/m0/s1
InChIKeyHSDQSWFZXQJFMP-INIZCTEOSA-N
XLogP3.76
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197
methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1374274
prop-2-enyl (4S)-6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119679
tert-butyl 6-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3167155
5-acetyl-2-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169283
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408
prop-2-enyl (4S)-6-amino-4-(2-chloro-5,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7119686
5-acetyl-2-amino-4-(2-chloro-6-methylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3514864
(4R)-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1040246
ethyl (4R)-6-amino-4-(2-chloro-6-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1130175
ethyl 6-amino-4-(2-chloro-6-ethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3141895

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 1151154) is methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cc(C)cc(C)c2nc1Cl.
What is the InChIKey of methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is HSDQSWFZXQJFMP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-9-5-10(2)17-12(6-9)7-13(18(21)24-17)16-14(8-22)19(23)27-11(3)15(16)20(25)26-4/h5-7,16H,23H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 383.84 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1151154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).