3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine

C18H21N3O2 — CID 129418787

IUPAC3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
SMILESc1ccc2c(c1)OC[C@@H](CCc1cc(N3CCCC3)cnn1)O2
InChIInChI=1S/C18H21N3O2/c1-2-6-18-17(5-1)22-13-16(23-18)8-7-14-11-15(12-19-20-14)21-9-3-4-10-21/h1-2,5-6,11-12,16H,3-4,7-10,13H2/t16-/m1/s1
InChIKeyKBCLZZNRPFCILG-MRXNPFEDSA-N
MW311.38 g/mol
LogP2.85
Rot. Bonds4

About 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine

3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine (PubChem CID 129418787) 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]-5-pyrrolidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
PubChem CID129418787
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
SMILESc1ccc2c(c1)OC[C@@H](CCc1cc(N3CCCC3)cnn1)O2
InChIInChI=1S/C18H21N3O2/c1-2-6-18-17(5-1)22-13-16(23-18)8-7-14-11-15(12-19-20-14)21-9-3-4-10-21/h1-2,5-6,11-12,16H,3-4,7-10,13H2/t16-/m1/s1
InChIKeyKBCLZZNRPFCILG-MRXNPFEDSA-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

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Related Compounds

3-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine
CID 129418786
3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-6-pyrrolidin-1-ylpyridazine
CID 124749594
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 124758079
N-[4-[(5-pyrrolidin-1-ylpyridazin-3-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 122354695
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
CID 45229995
5-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]pyrimidin-2-amine
CID 124755755
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
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine?
The IUPAC name of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine (CID 129418787) is 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine.
What is the SMILES notation for 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine?
The canonical SMILES for 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine is c1ccc2c(c1)OC[C@@H](CCc1cc(N3CCCC3)cnn1)O2.
What is the InChIKey of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine?
The InChIKey is KBCLZZNRPFCILG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-6-18-17(5-1)22-13-16(23-18)8-7-14-11-15(12-19-20-14)21-9-3-4-10-21/h1-2,5-6,11-12,16H,3-4,7-10,13H2/t16-/m1/s1.
What are the key properties of 3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-pyrrolidin-1-ylpyridazine?
3-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-5-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]-5-pyrrolidin-1-ylpyridazine is sourced from PubChem (CID 129418787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).