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

C30H30N4O8 — CID 12672138

IUPACbis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(Cc4c[nH]c5ccccc45)CC3)ccc2c1
InChIInChI=1S/C22H22N4.2C4H4O4/c1-3-7-20-17(5-1)9-10-22(24-20)26-13-11-25(12-14-26)16-18-15-23-21-8-4-2-6-19(18)21;2*5-3(6)1-2-4(7)8/h1-10,15,23H,11-14,16H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyINMCDUCTFZHWNP-SPIKMXEPSA-N
MW574.59 g/mol
LogP3.46
Rot. Bonds7

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

bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline (PubChem CID 12672138) has the molecular formula C30H30N4O8 and a molecular weight of 574.59 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline
PubChem CID12672138
Molecular FormulaC30H30N4O8
Molecular Weight574.59 g/mol
Exact Mass574.21
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(Cc4c[nH]c5ccccc45)CC3)ccc2c1
InChIInChI=1S/C22H22N4.2C4H4O4/c1-3-7-20-17(5-1)9-10-22(24-20)26-13-11-25(12-14-26)16-18-15-23-21-8-4-2-6-19(18)21;2*5-3(6)1-2-4(7)8/h1-10,15,23H,11-14,16H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyINMCDUCTFZHWNP-SPIKMXEPSA-N
XLogP3.46
TPSA184.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);2-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]quinoline
CID 12672141
bis((Z)-but-2-enedioic acid);2-piperazin-1-ylquinoline
CID 6420043
(E)-but-2-enedioic acid;2-piperazin-1-ylquinoline
CID 6507948
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
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]quinoline
CID 9109583
2-[4-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 4310270
3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]-1H-indole;oxalic acid
CID 17367071
1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
benzyl 4-(1H-indol-3-ylmethyl)piperazine-1-carboxylate
CID 66853352
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
2-[3-[(4-quinolin-2-ylpiperazin-1-yl)methyl]phenyl]acetaldehyde
CID 88583763

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline (CID 12672138) is bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.c1ccc2nc(N3CCN(Cc4c[nH]c5ccccc45)CC3)ccc2c1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline?
The InChIKey is INMCDUCTFZHWNP-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H22N4.2C4H4O4/c1-3-7-20-17(5-1)9-10-22(24-20)26-13-11-25(12-14-26)16-18-15-23-21-8-4-2-6-19(18)21;2*5-3(6)1-2-4(7)8/h1-10,15,23H,11-14,16H2;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-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline?
bis((Z)-but-2-enedioic acid);2-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline has a molecular weight of 574.59 g/mol, XLogP of 3.46, 7 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-(1H-indol-3-ylmethyl)piperazin-1-yl]quinoline is sourced from PubChem (CID 12672138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).