bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine

C31H37N3O8 — CID 25111222

IUPACbis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
SMILESCN1CCN(CCCCN2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3.2C4H4O4/c1-24-16-18-25(19-17-24)14-6-7-15-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26;2*5-3(6)1-2-4(7)8/h2-5,8-13H,6-7,14-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyTWTCROLLCYLSEB-SPIKMXEPSA-N
MW579.65 g/mol
LogP3.76
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine

bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine (PubChem CID 25111222) has the molecular formula C31H37N3O8 and a molecular weight of 579.65 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
PubChem CID25111222
Molecular FormulaC31H37N3O8
Molecular Weight579.65 g/mol
Exact Mass579.26
IUPAC Namebis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine
SMILESCN1CCN(CCCCN2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29N3.2C4H4O4/c1-24-16-18-25(19-17-24)14-6-7-15-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26;2*5-3(6)1-2-4(7)8/h2-5,8-13H,6-7,14-19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyTWTCROLLCYLSEB-SPIKMXEPSA-N
XLogP3.76
TPSA158.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.65
LogP ≤ 53.76
H-Bond Donors ≤ 54
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

11-[3-(4-methyl-1,4-diazepan-1-yl)propyl]benzo[b][1]benzazepine
CID 110175014
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol
CID 9417
bis((Z)-but-2-enedioic acid);2-methyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
CID 25111881
bis((Z)-but-2-enedioic acid);bis(2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine)
CID 173171590
2-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)piperazin-1-yl]ethanol;hydrochloride
CID 22313116
bis((Z)-but-2-enedioic acid);1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]ethanone
CID 24839879
(E)-but-2-enedioic acid;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 6504828
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
4-[4-(3-benzo[b][1]benzazepin-11-ylpropyl)-1,4-diazepan-1-yl]butyl benzoate
CID 110175078
3-azido-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine;(E)-but-2-enedioic acid
CID 6477889
(E)-but-2-enedioic acid;1-[10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazin-2-yl]butan-1-one
CID 18177389
(E)-3-[2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]prop-2-enoic acid
CID 170863220

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine?
The IUPAC name of bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine (CID 25111222) is bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine is CN1CCN(CCCCN2c3ccccc3C=Cc3ccccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine?
The InChIKey is TWTCROLLCYLSEB-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H29N3.2C4H4O4/c1-24-16-18-25(19-17-24)14-6-7-15-26-22-10-4-2-8-20(22)12-13-21-9-3-5-11-23(21)26;2*5-3(6)1-2-4(7)8/h2-5,8-13H,6-7,14-19H2,1H3;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);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine?
bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine has a molecular weight of 579.65 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);11-[4-(4-methylpiperazin-1-yl)butyl]benzo[b][1]benzazepine is sourced from PubChem (CID 25111222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).