[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone

C20H22N2O3 — CID 124758079

IUPAC[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccnc(CC[C@@H]2COc3ccccc3O2)c1)N1CCCC1
InChIInChI=1S/C20H22N2O3/c23-20(22-11-3-4-12-22)15-9-10-21-16(13-15)7-8-17-14-24-18-5-1-2-6-19(18)25-17/h1-2,5-6,9-10,13,17H,3-4,7-8,11-12,14H2/t17-/m1/s1
InChIKeyXSMQOZNQEHGONP-QGZVFWFLSA-N
MW338.41 g/mol
LogP3.09
Rot. Bonds4

About [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone

[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 124758079) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID124758079
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccnc(CC[C@@H]2COc3ccccc3O2)c1)N1CCCC1
InChIInChI=1S/C20H22N2O3/c23-20(22-11-3-4-12-22)15-9-10-21-16(13-15)7-8-17-14-24-18-5-1-2-6-19(18)25-17/h1-2,5-6,9-10,13,17H,3-4,7-8,11-12,14H2/t17-/m1/s1
InChIKeyXSMQOZNQEHGONP-QGZVFWFLSA-N
XLogP3.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine
CID 124749594
[2-(aminomethyl)-4-pyridinyl]-(azepan-1-yl)methanone
CID 112530475
[2-(aminomethyl)-4-pyridinyl]-(azocan-1-yl)methanone
CID 114325572
3-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
CID 129418786
[6-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 134696530
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluoropyridine-4-carboxamide
CID 61293120
carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
CID 11015626
(3S)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 39724113
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 42924071
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111270590

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone (CID 124758079) is [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone is O=C(c1ccnc(CC[C@@H]2COc3ccccc3O2)c1)N1CCCC1.
What is the InChIKey of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is XSMQOZNQEHGONP-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-20(22-11-3-4-12-22)15-9-10-21-16(13-15)7-8-17-14-24-18-5-1-2-6-19(18)25-17/h1-2,5-6,9-10,13,17H,3-4,7-8,11-12,14H2/t17-/m1/s1.
What are the key properties of [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 124758079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).