bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline

C33H36N4O8 — CID 12672141

IUPACbis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)ccc2c1
InChIInChI=1S/C25H28N4.2C4H4O4/c1-3-10-23-20(7-1)12-13-25(27-23)29-17-15-28(16-18-29)14-6-5-8-21-19-26-24-11-4-2-9-22(21)24;2*5-3(6)1-2-4(7)8/h1-4,7,9-13,19,26H,5-6,8,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyFZCUXGACKBZXLD-SPIKMXEPSA-N
MW616.67 g/mol
LogP4.28
Rot. Bonds10

About bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline

bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline (PubChem CID 12672141) has the molecular formula C33H36N4O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline
PubChem CID12672141
Molecular FormulaC33H36N4O8
Molecular Weight616.67 g/mol
Exact Mass616.25
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)ccc2c1
InChIInChI=1S/C25H28N4.2C4H4O4/c1-3-10-23-20(7-1)12-13-25(27-23)29-17-15-28(16-18-29)14-6-5-8-21-19-26-24-11-4-2-9-22(21)24;2*5-3(6)1-2-4(7)8/h1-4,7,9-13,19,26H,5-6,8,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyFZCUXGACKBZXLD-SPIKMXEPSA-N
XLogP4.28
TPSA184.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.67
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline with MolForge

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Launch Full Analysis

Related Compounds

bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline
CID 12672138
3-[4-[4-(5-phenyl-2-pyridinyl)piperazin-1-yl]butyl]-1H-indole
CID 135178455
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
3-(4-piperazin-1-ylbutyl)-1H-indole
CID 95465204
3-[3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1H-indole
CID 19610450
7-hydroxy-6-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]chromen-2-one
CID 21190411
3-[4-[4-(2-phenoxyphenyl)piperazin-1-yl]butyl]-1H-indole
CID 10113204
1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 67323962
(Z)-but-2-enedioic acid;ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 126476747
but-2-enedioic acid;N-phenyl-N-[3-(4-quinoxalin-2-ylpiperazin-1-yl)propyl]aniline
CID 70532040
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 33120411
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline (CID 12672141) is bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(CCCCc4c[nH]c5ccccc45)CC3)ccc2c1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline?
The InChIKey is FZCUXGACKBZXLD-SPIKMXEPSA-N. The full InChI is InChI=1S/C25H28N4.2C4H4O4/c1-3-10-23-20(7-1)12-13-25(27-23)29-17-15-28(16-18-29)14-6-5-8-21-19-26-24-11-4-2-9-22(21)24;2*5-3(6)1-2-4(7)8/h1-4,7,9-13,19,26H,5-6,8,14-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline?
bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline has a molecular weight of 616.67 g/mol, XLogP of 4.28, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 12672141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).