[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone

C21H22N2O3 — CID 119049705

IUPAC[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
SMILESO=C(C1CCCc2cccnc21)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O3/c24-21(16-6-1-4-14-5-2-10-22-20(14)16)23-11-3-7-17(23)15-8-9-18-19(12-15)26-13-25-18/h2,5,8-10,12,16-17H,1,3-4,6-7,11,13H2
InChIKeyMFYORPSEAPBQGH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.59
Rot. Bonds2

About [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone

[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone (PubChem CID 119049705) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
PubChem CID119049705
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
SMILESO=C(C1CCCc2cccnc21)N1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O3/c24-21(16-6-1-4-14-5-2-10-22-20(14)16)23-11-3-7-17(23)15-8-9-18-19(12-15)26-13-25-18/h2,5,8-10,12,16-17H,1,3-4,6-7,11,13H2
InChIKeyMFYORPSEAPBQGH-UHFFFAOYSA-N
XLogP3.59
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336778
[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-[(8R)-5,6,7,8-tetrahydroquinolin-8-yl]methanone
CID 124628587
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone
CID 119049718
cis-(1R,2S)-2-[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125151627
[(2S)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 95286366
1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 92626852
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-quinolin-8-ylethanone
CID 92626853
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41143542
3-(2-aminophenyl)-1-[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 120610436
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 46445364
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 18101804

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The IUPAC name of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone (CID 119049705) is [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone.
What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The canonical SMILES for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone is O=C(C1CCCc2cccnc21)N1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
The InChIKey is MFYORPSEAPBQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-21(16-6-1-4-14-5-2-10-22-20(14)16)23-11-3-7-17(23)15-8-9-18-19(12-15)26-13-25-18/h2,5,8-10,12,16-17H,1,3-4,6-7,11,13H2.
What are the key properties of [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone?
[2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydroquinolin-8-yl)methanone is sourced from PubChem (CID 119049705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).