2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C29H32N2O2 — CID 177149196

IUPAC2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CC2CCCC2C1
InChIInChI=1S/C29H32N2O2/c1-19-13-27(30-15-24(19)18-31-16-22-5-3-6-23(22)17-31)26-8-4-7-25(20(26)2)21-9-10-28-29(14-21)33-12-11-32-28/h4,7-10,13-15,22-23H,3,5-6,11-12,16-18H2,1-2H3
InChIKeyJHMXBYYRCMEDRC-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.04
Rot. Bonds4

About 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 177149196) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID177149196
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CC2CCCC2C1
InChIInChI=1S/C29H32N2O2/c1-19-13-27(30-15-24(19)18-31-16-22-5-3-6-23(22)17-31)26-8-4-7-25(20(26)2)21-9-10-28-29(14-21)33-12-11-32-28/h4,7-10,13-15,22-23H,3,5-6,11-12,16-18H2,1-2H3
InChIKeyJHMXBYYRCMEDRC-UHFFFAOYSA-N
XLogP6.04
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole with MolForge

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Related Compounds

6-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-4-methyl-3-pyridinyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 177149145
[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methanol
CID 164615718
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-fluoro-5-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)-2-pyridinyl]benzonitrile
CID 177149215
2-[[2-chloro-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane
CID 177149154
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane
CID 177149188
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-6-oxa-2-azaspiro[3.4]octane;ethane
CID 177149187
3-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methoxy]-1,2-oxazole-5-carboxylic acid
CID 164626853
6-(2-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 138488049
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine
CID 146419478
2-[7-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 164619521
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 126776595
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylquinoline
CID 2620938

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 177149196) is 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is Cc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ncc1CN1CC2CCCC2C1.
What is the InChIKey of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is JHMXBYYRCMEDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-19-13-27(30-15-24(19)18-31-16-22-5-3-6-23(22)17-31)26-8-4-7-25(20(26)2)21-9-10-28-29(14-21)33-12-11-32-28/h4,7-10,13-15,22-23H,3,5-6,11-12,16-18H2,1-2H3.
What are the key properties of 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 440.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-4-methyl-3-pyridinyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 177149196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).