6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

C22H26N2O2 — CID 146419768

IUPAC6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(cc1CN1CCCC1c1ccc3c(c1)OCCO3)CCNC2
InChIInChI=1S/C22H26N2O2/c1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h3-6,12-13,20,23H,1-2,7-11,14-15H2
InChIKeyMPPTWXOBEFKTTH-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.44
Rot. Bonds3

About 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline

6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 146419768) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID146419768
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESc1cc2c(cc1CN1CCCC1c1ccc3c(c1)OCCO3)CCNC2
InChIInChI=1S/C22H26N2O2/c1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h3-6,12-13,20,23H,1-2,7-11,14-15H2
InChIKeyMPPTWXOBEFKTTH-UHFFFAOYSA-N
XLogP3.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445
4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
CID 160505049
(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 146419466
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 9452143
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
N-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 90609083
methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
CID 146419698
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline (CID 146419768) is 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is c1cc2c(cc1CN1CCCC1c1ccc3c(c1)OCCO3)CCNC2.
What is the InChIKey of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is MPPTWXOBEFKTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-20(18-5-6-21-22(13-18)26-11-10-25-21)24(9-1)15-16-3-4-19-14-23-8-7-17(19)12-16/h3-6,12-13,20,23H,1-2,7-11,14-15H2.
What are the key properties of 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline?
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 350.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 146419768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).