2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

C27H34N2 — CID 24964283

IUPAC2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESC1=C(c2ccc(CCN3CCCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C27H34N2/c1-3-7-23(8-4-1)19-29-20-25-13-14-26(27(25)21-29)24-11-9-22(10-12-24)15-18-28-16-5-2-6-17-28/h1,3-4,7-12,14,25,27H,2,5-6,13,15-21H2
InChIKeyPIXCEKNYGPOYDB-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.25
Rot. Bonds6

About 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole

2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (PubChem CID 24964283) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
PubChem CID24964283
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
SMILESC1=C(c2ccc(CCN3CCCCC3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIInChI=1S/C27H34N2/c1-3-7-23(8-4-1)19-29-20-25-13-14-26(27(25)21-29)24-11-9-22(10-12-24)15-18-28-16-5-2-6-17-28/h1,3-4,7-12,14,25,27H,2,5-6,13,15-21H2
InChIKeyPIXCEKNYGPOYDB-UHFFFAOYSA-N
XLogP5.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole (CID 24964283) is 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is C1=C(c2ccc(CCN3CCCCC3)cc2)C2CN(Cc3ccccc3)CC2C1.
What is the InChIKey of 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is PIXCEKNYGPOYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2/c1-3-7-23(8-4-1)19-29-20-25-13-14-26(27(25)21-29)24-11-9-22(10-12-24)15-18-28-16-5-2-6-17-28/h1,3-4,7-12,14,25,27H,2,5-6,13,15-21H2.
What are the key properties of 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole?
2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 386.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 24964283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).