bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine

C23H29ClN2O8 — CID 86744867

IUPACbis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
SMILESCN1CCNCC1C1CCc2cccc(Cl)c2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21ClN2.2C4H4O4/c1-18-8-7-17-10-15(18)12-6-5-11-3-2-4-14(16)13(11)9-12;2*5-3(6)1-2-4(7)8/h2-4,12,15,17H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWDISODINUGGKJG-SPIKMXEPSA-N
MW496.94 g/mol
LogP1.77
Rot. Bonds5

About bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine

bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine (PubChem CID 86744867) has the molecular formula C23H29ClN2O8 and a molecular weight of 496.94 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
PubChem CID86744867
Molecular FormulaC23H29ClN2O8
Molecular Weight496.94 g/mol
Exact Mass496.16
IUPAC Namebis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
SMILESCN1CCNCC1C1CCc2cccc(Cl)c2C1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H21ClN2.2C4H4O4/c1-18-8-7-17-10-15(18)12-6-5-11-3-2-4-14(16)13(11)9-12;2*5-3(6)1-2-4(7)8/h2-4,12,15,17H,5-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyWDISODINUGGKJG-SPIKMXEPSA-N
XLogP1.77
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.94
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(8-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
CID 19827914
2-(5-bromo-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine
CID 57249696
2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propanoic acid
CID 105422430
1-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1,4-diazepane
CID 15137215
2-methyl-1-(1-methylpiperazin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 116995600
(2S,7S)-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;(Z)-but-2-enedioic acid
CID 70573399
5-amino-3-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpyrazole-4-carboxamide
CID 144997723
(3-methylphenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919749
(4-chlorophenyl)-(1-methylpiperazin-2-yl)methanone
CID 116919681
(2R)-2-amino-1-(5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)propan-1-one
CID 178126498
2-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279794
2-(2,6-dichlorophenyl)-1-piperidin-3-ylethanone
CID 116547963

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine (CID 86744867) is bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine is CN1CCNCC1C1CCc2cccc(Cl)c2C1.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);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine?
The InChIKey is WDISODINUGGKJG-SPIKMXEPSA-N. The full InChI is InChI=1S/C15H21ClN2.2C4H4O4/c1-18-8-7-17-10-15(18)12-6-5-11-3-2-4-14(16)13(11)9-12;2*5-3(6)1-2-4(7)8/h2-4,12,15,17H,5-10H2,1H3;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);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine?
bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine has a molecular weight of 496.94 g/mol, XLogP of 1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-(8-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-methylpiperazine is sourced from PubChem (CID 86744867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).