5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid

C35H37N5O4 — CID 67806711

IUPAC5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C31H33N5.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,11-16H,10,17-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBTLQCSRQWYFPPA-BTJKTKAUSA-N
MW591.71 g/mol
LogP5.60
Rot. Bonds8

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

5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid (PubChem CID 67806711) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid
PubChem CID67806711
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid
SMILESCc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C31H33N5.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,11-16H,10,17-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBTLQCSRQWYFPPA-BTJKTKAUSA-N
XLogP5.60
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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;(Z)-but-2-enedioic acid?
The IUPAC name of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid (CID 67806711) is 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid.
What is the SMILES notation for 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid?
The canonical SMILES for 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid is Cc1nnc2n1-c1ccccc1N(CCCN1CCC(=C(c3ccccc3)c3ccccc3)CC1)C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid?
The InChIKey is BTLQCSRQWYFPPA-BTJKTKAUSA-N. The full InChI is InChI=1S/C31H33N5.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9,11-16H,10,17-23H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid?
5-[3-(4-benzhydrylidenepiperidin-1-yl)propyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxaline;(Z)-but-2-enedioic acid has a molecular weight of 591.71 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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;(Z)-but-2-enedioic acid is sourced from PubChem (CID 67806711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).