1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C21H23N3O3 — CID 166413350

IUPAC1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCCC3c3cc(C)on3)ccc21
InChIInChI=1S/C21H23N3O3/c1-3-20(25)23-10-4-6-15-13-16(8-9-18(15)23)21(26)24-11-5-7-19(24)17-12-14(2)27-22-17/h3,8-9,12-13,19H,1,4-7,10-11H2,2H3
InChIKeyWPWPBJIOXBBJLG-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.43
Rot. Bonds3

About 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 166413350) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID166413350
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2cc(C(=O)N3CCCC3c3cc(C)on3)ccc21
InChIInChI=1S/C21H23N3O3/c1-3-20(25)23-10-4-6-15-13-16(8-9-18(15)23)21(26)24-11-5-7-19(24)17-12-14(2)27-22-17/h3,8-9,12-13,19H,1,4-7,10-11H2,2H3
InChIKeyWPWPBJIOXBBJLG-UHFFFAOYSA-N
XLogP3.43
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.43
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

(2,3-dimethylquinoxalin-6-yl)-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002544
N-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 167941860
methyl 4-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzoate
CID 38349038
N-tert-butyl-4-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]benzamide
CID 52513124
[(2R)-2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-4-ylmethanone
CID 92553808
methyl (3S)-1-(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidine-3-carboxylate
CID 166413264
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
[(1R,2R)-2-(3,4-dimethylphenyl)cyclopropyl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 124816489
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536
cyclopentyl-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 53017082
N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413320
(5-ethylthiophen-2-yl)-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002545

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 166413350) is 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2cc(C(=O)N3CCCC3c3cc(C)on3)ccc21.
What is the InChIKey of 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is WPWPBJIOXBBJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-20(25)23-10-4-6-15-13-16(8-9-18(15)23)21(26)24-11-5-7-19(24)17-12-14(2)27-22-17/h3,8-9,12-13,19H,1,4-7,10-11H2,2H3.
What are the key properties of 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 365.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166413350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).