5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C29H38N2 — CID 68861732

IUPAC5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1ccc(-c2ccc(C(C3CCCC4CCCN43)C3CCCC4CCCN43)cc2)cc1
InChIInChI=1S/C29H38N2/c1-2-8-22(9-3-1)23-16-18-24(19-17-23)29(27-14-4-10-25-12-6-20-30(25)27)28-15-5-11-26-13-7-21-31(26)28/h1-3,8-9,16-19,25-29H,4-7,10-15,20-21H2
InChIKeyPTAHDQOGTWXGIE-UHFFFAOYSA-N
MW414.64 g/mol
LogP6.47
Rot. Bonds4

About 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 68861732) has the molecular formula C29H38N2 and a molecular weight of 414.64 g/mol. Its IUPAC name is 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID68861732
Molecular FormulaC29H38N2
Molecular Weight414.64 g/mol
Exact Mass414.30
IUPAC Name5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESc1ccc(-c2ccc(C(C3CCCC4CCCN43)C3CCCC4CCCN43)cc2)cc1
InChIInChI=1S/C29H38N2/c1-2-8-22(9-3-1)23-16-18-24(19-17-23)29(27-14-4-10-25-12-6-20-30(25)27)28-15-5-11-26-13-7-21-31(26)28/h1-3,8-9,16-19,25-29H,4-7,10-15,20-21H2
InChIKeyPTAHDQOGTWXGIE-UHFFFAOYSA-N
XLogP6.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.64
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 68861732) is 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is c1ccc(-c2ccc(C(C3CCCC4CCCN43)C3CCCC4CCCN43)cc2)cc1.
What is the InChIKey of 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is PTAHDQOGTWXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2/c1-2-8-22(9-3-1)23-16-18-24(19-17-23)29(27-14-4-10-25-12-6-20-30(25)27)28-15-5-11-26-13-7-21-31(26)28/h1-3,8-9,16-19,25-29H,4-7,10-15,20-21H2.
What are the key properties of 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 414.64 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl-(4-phenylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 68861732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).