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

C19H16ClN3O3 — CID 1374274

IUPACmethyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C19H16ClN3O3/c1-9-5-4-6-11-7-12(17(20)23-16(9)11)15-13(8-21)18(22)26-10(2)14(15)19(24)25-3/h4-7,15H,22H2,1-3H3/t15-/m0/s1
InChIKeyOSOQKFJHSSUMST-HNNXBMFYSA-N
MW369.81 g/mol
LogP3.45
Rot. Bonds2

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

methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1374274) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID1374274
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Namemethyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C19H16ClN3O3/c1-9-5-4-6-11-7-12(17(20)23-16(9)11)15-13(8-21)18(22)26-10(2)14(15)19(24)25-3/h4-7,15H,22H2,1-3H3/t15-/m0/s1
InChIKeyOSOQKFJHSSUMST-HNNXBMFYSA-N
XLogP3.45
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.45
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-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1151154
5-acetyl-2-amino-4-(2-chloro-7,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 3169283
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
(4S)-5-acetyl-2-amino-4-(2-chloro-6,8-dimethylquinolin-3-yl)-6-methyl-4H-pyran-3-carbonitrile
CID 1140197
ethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3168008
(4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1374279
2-methoxyethyl 6-amino-4-(2-chloro-6,7-dimethylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3170408
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
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
prop-2-enyl 6-amino-4-(2-chloro-7-methoxyquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3169410

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 1374274) is methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OSOQKFJHSSUMST-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-9-5-4-6-11-7-12(17(20)23-16(9)11)15-13(8-21)18(22)26-10(2)14(15)19(24)25-3/h4-7,15H,22H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl (4S)-6-amino-4-(2-chloro-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 369.81 g/mol, XLogP of 3.45, 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-8-methylquinolin-3-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1374274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).