methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate

C20H24N2O4 — CID 166413264

IUPACmethyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCC[C@H](C(=O)OC)C3)ccc21
InChIInChI=1S/C20H24N2O4/c1-3-18(23)22-11-5-6-14-12-15(8-9-17(14)22)19(24)21-10-4-7-16(13-21)20(25)26-2/h3,8-9,12,16H,1,4-7,10-11,13H2,2H3/t16-/m0/s1
InChIKeyIAFGTZQZYHKLPQ-INIZCTEOSA-N
MW356.42 g/mol
LogP2.18
Rot. Bonds3

About methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate

methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate (PubChem CID 166413264) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
PubChem CID166413264
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Namemethyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCC[C@H](C(=O)OC)C3)ccc21
InChIInChI=1S/C20H24N2O4/c1-3-18(23)22-11-5-6-14-12-15(8-9-17(14)22)19(24)21-10-4-7-16(13-21)20(25)26-2/h3,8-9,12,16H,1,4-7,10-11,13H2,2H3/t16-/m0/s1
InChIKeyIAFGTZQZYHKLPQ-INIZCTEOSA-N
XLogP2.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413208
1-[6-(1,1-dioxo-1λ6-thia-2,9-diazacycloundecane-9-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166413318
methyl 1-(3,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 56593212
methyl 1-(3-amino-4-methylbenzoyl)piperidine-3-carboxylate
CID 110488213
ethyl 1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidine-3-carboxylate
CID 47016940
methyl 1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919125
methyl (3S)-1-(3,4-difluorobenzoyl)piperidine-3-carboxylate
CID 78919478
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl (3S)-1-(4-chloro-3-methylbenzoyl)piperidine-3-carboxylate
CID 103760234
methyl (3S)-1-(3-bromo-4-methylbenzoyl)piperidine-3-carboxylate
CID 79458802
1-[6-[4-(2-hydroxy-2-methylpropyl)-3-methylpiperazine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
CID 167962181
methyl 1-(3-hydroxybenzoyl)piperidine-3-carboxylate
CID 110465861

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate (CID 166413264) is methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate is C=CC(=O)N1CCCc2cc(C(=O)N3CCC[C@H](C(=O)OC)C3)ccc21.
What is the InChIKey of methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate?
The InChIKey is IAFGTZQZYHKLPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-18(23)22-11-5-6-14-12-15(8-9-17(14)22)19(24)21-10-4-7-16(13-21)20(25)26-2/h3,8-9,12,16H,1,4-7,10-11,13H2,2H3/t16-/m0/s1.
What are the key properties of methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate?
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 166413264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).