5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole

C21H30N2 — CID 141178717

IUPAC5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC1C=C2CNCC2C1c1ccc(CCN2CCCC2C)cc1
InChIInChI=1S/C21H30N2/c1-15-12-19-13-22-14-20(19)21(15)18-7-5-17(6-8-18)9-11-23-10-3-4-16(23)2/h5-8,12,15-16,20-22H,3-4,9-11,13-14H2,1-2H3
InChIKeyCTAWVGOZZITQCR-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.59
Rot. Bonds4

About 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole

5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 141178717) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID141178717
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCC1C=C2CNCC2C1c1ccc(CCN2CCCC2C)cc1
InChIInChI=1S/C21H30N2/c1-15-12-19-13-22-14-20(19)21(15)18-7-5-17(6-8-18)9-11-23-10-3-4-16(23)2/h5-8,12,15-16,20-22H,3-4,9-11,13-14H2,1-2H3
InChIKeyCTAWVGOZZITQCR-UHFFFAOYSA-N
XLogP3.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 141178717) is 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole is CC1C=C2CNCC2C1c1ccc(CCN2CCCC2C)cc1.
What is the InChIKey of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is CTAWVGOZZITQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-15-12-19-13-22-14-20(19)21(15)18-7-5-17(6-8-18)9-11-23-10-3-4-16(23)2/h5-8,12,15-16,20-22H,3-4,9-11,13-14H2,1-2H3.
What are the key properties of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole?
5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 310.49 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,2,3,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 141178717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).