methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate

C18H17N3O3 — CID 97057179

IUPACmethyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-20-11-12(10-19)9-16(20)17(22)21-8-7-14(18(23)24-2)13-5-3-4-6-15(13)21/h3-6,9,11,14H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyAVDQARHOMXJOCP-CQSZACIVSA-N
MW323.35 g/mol
LogP2.20
Rot. Bonds2

About methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate

methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 97057179) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID97057179
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21
InChIInChI=1S/C18H17N3O3/c1-20-11-12(10-19)9-16(20)17(22)21-8-7-14(18(23)24-2)13-5-3-4-6-15(13)21/h3-6,9,11,14H,7-8H2,1-2H3/t14-/m1/s1
InChIKeyAVDQARHOMXJOCP-CQSZACIVSA-N
XLogP2.20
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate with MolForge

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Related Compounds

methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75391876
methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 615024
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057176
1-methyl-5-(2-methyl-2,3-dihydro-1,4-benzothiazine-4-carbonyl)pyrrole-3-carbonitrile
CID 71921829
methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99629302
methyl 1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 119033594
methyl 1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75395498
1-(5-methylfuran-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 114819137
1-methyl-5-[(2R)-2-[(N-methylanilino)methyl]pyrrolidine-1-carbonyl]pyrrole-3-carbonitrile
CID 97222261
methyl 1-[2-(4-chloro-3-cyanoanilino)-2-oxoacetyl]-2,3-dihydroindole-3-carboxylate
CID 119036561
methyl 7-chloro-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 170903361

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (CID 97057179) is methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21.
What is the InChIKey of methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is AVDQARHOMXJOCP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-20-11-12(10-19)9-16(20)17(22)21-8-7-14(18(23)24-2)13-5-3-4-6-15(13)21/h3-6,9,11,14H,7-8H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 97057179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).