(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole

C34H39N — CID 52937447

IUPAC(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
SMILESC=C(c1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C34H39N/c1-3-4-5-11-22-31-23-32-25-35(24-28-16-9-6-10-17-28)26-34(32,27(2)29-18-12-7-13-19-29)33(31)30-20-14-8-15-21-30/h6-10,12-21,32H,2-5,11,22-26H2,1H3/t32-,34-/m0/s1
InChIKeyJFILKYCVXYKAKB-TWJUONSBSA-N
MW461.69 g/mol
LogP8.65
Rot. Bonds10

About (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole

(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole (PubChem CID 52937447) has the molecular formula C34H39N and a molecular weight of 461.69 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
PubChem CID52937447
Molecular FormulaC34H39N
Molecular Weight461.69 g/mol
Exact Mass461.31
IUPAC Name(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole
SMILESC=C(c1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIInChI=1S/C34H39N/c1-3-4-5-11-22-31-23-32-25-35(24-28-16-9-6-10-17-28)26-34(32,27(2)29-18-12-7-13-19-29)33(31)30-20-14-8-15-21-30/h6-10,12-21,32H,2-5,11,22-26H2,1H3/t32-,34-/m0/s1
InChIKeyJFILKYCVXYKAKB-TWJUONSBSA-N
XLogP8.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
CID 155526845
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
CID 153312876
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 155535510
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 153312879
(3aR,6aS)-5,6-dihexyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalene
CID 52937250
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 155524650
[5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 175901335
[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 138857911
4-(3-aminophenyl)-5-hexyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155299048
[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 153312869
hexylbenzene;hydrogen peroxide
CID 90001206

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole (CID 52937447) is (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole is C=C(c1ccccc1)[C@@]12CN(Cc3ccccc3)C[C@@H]1CC(CCCCCC)=C2c1ccccc1.
What is the InChIKey of (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole?
The InChIKey is JFILKYCVXYKAKB-TWJUONSBSA-N. The full InChI is InChI=1S/C34H39N/c1-3-4-5-11-22-31-23-32-25-35(24-28-16-9-6-10-17-28)26-34(32,27(2)29-18-12-7-13-19-29)33(31)30-20-14-8-15-21-30/h6-10,12-21,32H,2-5,11,22-26H2,1H3/t32-,34-/m0/s1.
What are the key properties of (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole?
(3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole has a molecular weight of 461.69 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,3,6,6a-tetrahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 52937447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).