ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate

C22H23N3O2 — CID 46237982

IUPACethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIInChI=1S/C22H23N3O2/c1-4-8-19-21(22(26)27-5-2)20(17(13-23)14(3)25-19)16-11-12-24-18-10-7-6-9-15(16)18/h6-7,9-12,20,25H,4-5,8H2,1-3H3/t20-/m0/s1
InChIKeyLIHLXWYJHXJFEM-FQEVSTJZSA-N
MW361.45 g/mol
LogP4.34
Rot. Bonds5

About ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate

ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (PubChem CID 46237982) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
PubChem CID46237982
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Nameethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccnc3ccccc23)C(C#N)=C(C)N1
InChIInChI=1S/C22H23N3O2/c1-4-8-19-21(22(26)27-5-2)20(17(13-23)14(3)25-19)16-11-12-24-18-10-7-6-9-15(16)18/h6-7,9-12,20,25H,4-5,8H2,1-3H3/t20-/m0/s1
InChIKeyLIHLXWYJHXJFEM-FQEVSTJZSA-N
XLogP4.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Bis(2-methylpropyl) 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10049991
Diethyl 2,6-dimethyl-4-(3-pyridin-3-ylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10341287
Dimethyl 2,6-dimethyl-4-(2-quinolinyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CID 1481403
CID 46237979
CID 46237979
CID 46237980
CID 46237980
Ethyl 5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 46237981
ethyl (4R)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 46237983
CID 46238115
CID 46238115
Propan-2-yl 5-cyano-4-(3-ethylquinolin-5-yl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 71467161
(1-Butylpiperidin-4-yl)methyl quinoline-4-carboxylate
CID 145980826
Ethyl 5-cyano-6-ethylsulfanyl-2-phenyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 2905912
Ethyl 2-ethyl-7,7-dimethyl-5-oxo-4-(4-pyridin-2-ylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 45138466

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate (CID 46237982) is ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccnc3ccccc23)C(C#N)=C(C)N1.
What is the InChIKey of ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is LIHLXWYJHXJFEM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-4-8-19-21(22(26)27-5-2)20(17(13-23)14(3)25-19)16-11-12-24-18-10-7-6-9-15(16)18/h6-7,9-12,20,25H,4-5,8H2,1-3H3/t20-/m0/s1.
What are the key properties of ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate?
ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 361.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-cyano-6-methyl-2-propyl-4-quinolin-4-yl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 46237982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).