4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine

C26H32ClN — CID 54339671

IUPAC4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine
SMILESCCCCCCN1CCC(C2c3ccccc3C=Cc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H32ClN/c1-2-3-4-7-16-28-17-14-22(15-18-28)26-24-9-6-5-8-20(24)10-11-21-12-13-23(27)19-25(21)26/h5-6,8-13,19,22,26H,2-4,7,14-18H2,1H3
InChIKeyTYAJULJLFJCWFM-UHFFFAOYSA-N
MW394.00 g/mol
LogP7.25
Rot. Bonds6

About 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine

4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine (PubChem CID 54339671) has the molecular formula C26H32ClN and a molecular weight of 394.00 g/mol. Its IUPAC name is 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine.

Molecular Properties

Compound Name4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine
PubChem CID54339671
Molecular FormulaC26H32ClN
Molecular Weight394.00 g/mol
Exact Mass393.22
IUPAC Name4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine
SMILESCCCCCCN1CCC(C2c3ccccc3C=Cc3ccc(Cl)cc32)CC1
InChIInChI=1S/C26H32ClN/c1-2-3-4-7-16-28-17-14-22(15-18-28)26-24-9-6-5-8-20(24)10-11-21-12-13-23(27)19-25(21)26/h5-6,8-13,19,22,26H,2-4,7,14-18H2,1H3
InChIKeyTYAJULJLFJCWFM-UHFFFAOYSA-N
XLogP7.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.00
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine?
The IUPAC name of 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine (CID 54339671) is 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine.
What is the SMILES notation for 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine?
The canonical SMILES for 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine is CCCCCCN1CCC(C2c3ccccc3C=Cc3ccc(Cl)cc32)CC1.
What is the InChIKey of 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine?
The InChIKey is TYAJULJLFJCWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN/c1-2-3-4-7-16-28-17-14-22(15-18-28)26-24-9-6-5-8-20(24)10-11-21-12-13-23(27)19-25(21)26/h5-6,8-13,19,22,26H,2-4,7,14-18H2,1H3.
What are the key properties of 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine?
4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine has a molecular weight of 394.00 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-hexylpiperidine is sourced from PubChem (CID 54339671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).