5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

C31H33N5 — CID 11091977

IUPAC5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C31H33N5/c1-24-32-33-30-23-35(28-15-8-9-16-29(28)36(24)30)20-10-19-34-21-17-27(18-22-34)31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16H,10,17-23H2,1H3
InChIKeyKVNZKTKBQZBEFV-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.88
Rot. Bonds6

About 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline

5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 11091977) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID11091977
Molecular FormulaC31H33N5
Molecular Weight475.64 g/mol
Exact Mass475.27
IUPAC Name5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2
InChIInChI=1S/C31H33N5/c1-24-32-33-30-23-35(28-15-8-9-16-29(28)36(24)30)20-10-19-34-21-17-27(18-22-34)31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16H,10,17-23H2,1H3
InChIKeyKVNZKTKBQZBEFV-UHFFFAOYSA-N
XLogP5.88
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline (CID 11091977) is 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2.
What is the InChIKey of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is KVNZKTKBQZBEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5/c1-24-32-33-30-23-35(28-15-8-9-16-29(28)36(24)30)20-10-19-34-21-17-27(18-22-34)31(25-11-4-2-5-12-25)26-13-6-3-7-14-26/h2-9,11-16H,10,17-23H2,1H3.
What are the key properties of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline?
5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 475.64 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 11091977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).