(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C24H31N — CID 139186100

IUPAC(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCCCC[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]2CCCCN12
InChIInChI=1S/C24H31N/c1-2-3-11-22-18-23(24-12-7-8-17-25(22)24)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-6,9-10,13-16,22-24H,2-3,7-8,11-12,17-18H2,1H3/t22-,23-,24+/m0/s1
InChIKeyFIXRXMREXUSIAX-KMDXXIMOSA-N
MW333.52 g/mol
LogP6.25
Rot. Bonds5

About (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 139186100) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID139186100
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCCCC[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]2CCCCN12
InChIInChI=1S/C24H31N/c1-2-3-11-22-18-23(24-12-7-8-17-25(22)24)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-6,9-10,13-16,22-24H,2-3,7-8,11-12,17-18H2,1H3/t22-,23-,24+/m0/s1
InChIKeyFIXRXMREXUSIAX-KMDXXIMOSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 139186100) is (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is CCCC[C@H]1C[C@@H](c2ccc(-c3ccccc3)cc2)[C@H]2CCCCN12.
What is the InChIKey of (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is FIXRXMREXUSIAX-KMDXXIMOSA-N. The full InChI is InChI=1S/C24H31N/c1-2-3-11-22-18-23(24-12-7-8-17-25(22)24)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-6,9-10,13-16,22-24H,2-3,7-8,11-12,17-18H2,1H3/t22-,23-,24+/m0/s1.
What are the key properties of (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 333.52 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8aR)-3-butyl-1-(4-phenylphenyl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 139186100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).