3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine

C18H21N3O2 — CID 124749594

IUPAC3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine
SMILESc1ccc2c(c1)OC[C@@H](CCc1ccc(N3CCCC3)nn1)O2
InChIInChI=1S/C18H21N3O2/c1-2-6-17-16(5-1)22-13-15(23-17)9-7-14-8-10-18(20-19-14)21-11-3-4-12-21/h1-2,5-6,8,10,15H,3-4,7,9,11-13H2/t15-/m1/s1
InChIKeyAXEDPCXAODOJEM-OAHLLOKOSA-N
MW311.38 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine

3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine (PubChem CID 124749594) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine
PubChem CID124749594
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine
SMILESc1ccc2c(c1)OC[C@@H](CCc1ccc(N3CCCC3)nn1)O2
InChIInChI=1S/C18H21N3O2/c1-2-6-17-16(5-1)22-13-15(23-17)9-7-14-8-10-18(20-19-14)21-11-3-4-12-21/h1-2,5-6,8,10,15H,3-4,7,9,11-13H2/t15-/m1/s1
InChIKeyAXEDPCXAODOJEM-OAHLLOKOSA-N
XLogP2.85
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine with MolForge

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Related Compounds

3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
CID 129418787
3-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
CID 129418786
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 124758079
6-(azepan-1-yl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylpyridine-3-carboxamide
CID 39556788
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 974800
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559215
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine;hydrochloride
CID 15559214
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
carbon monoxide;[3-(2,3-dihydro-1,4-benzodioxin-3-yl)-1-pyrrolidin-1-ylpropylidene]chromium
CID 11015626
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
CID 88633200

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine?
The IUPAC name of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine (CID 124749594) is 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine.
What is the SMILES notation for 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine?
The canonical SMILES for 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine is c1ccc2c(c1)OC[C@@H](CCc1ccc(N3CCCC3)nn1)O2.
What is the InChIKey of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine?
The InChIKey is AXEDPCXAODOJEM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-6-17-16(5-1)22-13-15(23-17)9-7-14-8-10-18(20-19-14)21-11-3-4-12-21/h1-2,5-6,8,10,15H,3-4,7,9,11-13H2/t15-/m1/s1.
What are the key properties of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine?
3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine has a molecular weight of 311.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine is sourced from PubChem (CID 124749594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).