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

C18H17N3O3 — CID 75391876

IUPACmethyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(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
InChIKeyAVDQARHOMXJOCP-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.20
Rot. Bonds2

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

methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 75391876) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID75391876
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Namemethyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(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
InChIKeyAVDQARHOMXJOCP-UHFFFAOYSA-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 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(2-benzoyl-1H-pyrrol-1-yl)acetyl]piperidine-3-carboxylate
CID 3243620
Ethyl 1-[2-(2-benzoyl-1H-pyrrol-1-YL)acetyl]piperidine-4-carboxylate
CID 9550577
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-cyclopropylquinoline-4-carboxamide
CID 90655541
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(2-methoxyethyl)quinoline-4-carboxamide
CID 90655543
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-(3-methylbutyl)quinoline-4-carboxamide
CID 90655544
Methyl 1-[2-(3-acetylindol-1-yl)acetyl]piperidine-4-carboxylate
CID 141736363
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-methylquinoline-4-carboxamide
CID 90655540
propan-2-yl (2S,3R)-2-(4-fluorophenyl)-1-(pyridine-2-carbonyl)pyrrolidine-3-carboxylate
CID 95803435
ethyl 1-{[1-(2-methylbenzyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]carbonyl}piperidine-4-carboxylate
CID 53159779
1-Ethyl-4-(1-methyl-4-phenyl-1H-pyrrole-2-carbonyl)piperazine
CID 53014171
Ethyl 1-{1-[(4-methylphenyl)methyl]-4-(pyridin-4-YL)-1H-pyrrole-2-carbonyl}piperidine-4-carboxylate
CID 53159789
4-cyano-1-methyl-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)-1H-pyrrole-2-carboxamide
CID 72839562

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate (CID 75391876) is methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(C#N)cn2C)c2ccccc21.
What is the InChIKey of methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is AVDQARHOMXJOCP-UHFFFAOYSA-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.
What are the key properties of methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl 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 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 75391876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).