2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine

C27H27N3 — CID 90286958

IUPAC2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine
SMILESc1ccc(CC2CCC(c3cccc(C4=NC(Cc5ccccc5)CC4)n3)=N2)cc1
InChIInChI=1S/C27H27N3/c1-3-8-20(9-4-1)18-22-14-16-26(28-22)24-12-7-13-25(30-24)27-17-15-23(29-27)19-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2
InChIKeyWXDYTHFHNCMGCY-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.47
Rot. Bonds6

About 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine

2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine (PubChem CID 90286958) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine.

Molecular Properties

Compound Name2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine
PubChem CID90286958
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine
SMILESc1ccc(CC2CCC(c3cccc(C4=NC(Cc5ccccc5)CC4)n3)=N2)cc1
InChIInChI=1S/C27H27N3/c1-3-8-20(9-4-1)18-22-14-16-26(28-22)24-12-7-13-25(30-24)27-17-15-23(29-27)19-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2
InChIKeyWXDYTHFHNCMGCY-UHFFFAOYSA-N
XLogP5.47
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine?
The IUPAC name of 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine (CID 90286958) is 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine.
What is the SMILES notation for 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine?
The canonical SMILES for 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine is c1ccc(CC2CCC(c3cccc(C4=NC(Cc5ccccc5)CC4)n3)=N2)cc1.
What is the InChIKey of 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine?
The InChIKey is WXDYTHFHNCMGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-3-8-20(9-4-1)18-22-14-16-26(28-22)24-12-7-13-25(30-24)27-17-15-23(29-27)19-21-10-5-2-6-11-21/h1-13,22-23H,14-19H2.
What are the key properties of 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine?
2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine has a molecular weight of 393.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine is sourced from PubChem (CID 90286958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).