(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

C26H31NO5 — CID 6438262

IUPAC(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESCCN1CCCC(OC2c3ccccc3CCc3ccccc32)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27NO.C4H4O4/c1-2-23-15-7-10-19(16-23)24-22-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)22;5-3(6)1-2-4(7)8/h3-6,8-9,11-12,19,22H,2,7,10,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBZHHGBACLRWJDU-BTJKTKAUSA-N
MW437.54 g/mol
LogP4.09
Rot. Bonds5

About (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine

(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (PubChem CID 6438262) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
PubChem CID6438262
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine
SMILESCCN1CCCC(OC2c3ccccc3CCc3ccccc32)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27NO.C4H4O4/c1-2-23-15-7-10-19(16-23)24-22-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)22;5-3(6)1-2-4(7)8/h3-6,8-9,11-12,19,22H,2,7,10,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBZHHGBACLRWJDU-BTJKTKAUSA-N
XLogP4.09
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;4-(6,11-dihydrobenzo[c][1]benzothiepin-11-yloxy)-1-methylpiperidine
CID 6447989
(1-ethylpiperidin-3-yl) 2,2-diphenylacetate;hydrobromide
CID 67518430
bis((E)-but-2-enedioic acid);2-[2-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]guanidine
CID 6444818
(1-ethylpiperidin-3-yl) N,N-dimethylcarbamate
CID 45091641
but-2-enedioic acid;3-ethyl-7,8-dimethoxy-5-phenoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 67930193
(Z)-4-hydroxy-4-oxobut-2-enoate;methyl-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)ethyl]azanium
CID 6434105
(1-ethylpiperidin-3-yl) 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 42904771
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
2-ethyl-11-(1-methylpiperidin-4-yl)oxy-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine;oxalic acid
CID 86703953
[(3R)-1-[3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)ethoxy]propyl]piperidin-3-yl] hydrogen carbonate
CID 67768646
3-[5-[(3-ethoxypiperidin-1-yl)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76918769
(4R)-1-ethyl-4-(1,2,3,4-tetrahydronaphthalen-1-yl)azepane
CID 141010312

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine (CID 6438262) is (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is CCN1CCCC(OC2c3ccccc3CCc3ccccc32)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
The InChIKey is BZHHGBACLRWJDU-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H27NO.C4H4O4/c1-2-23-15-7-10-19(16-23)24-22-20-11-5-3-8-17(20)13-14-18-9-4-6-12-21(18)22;5-3(6)1-2-4(7)8/h3-6,8-9,11-12,19,22H,2,7,10,13-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine?
(Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine has a molecular weight of 437.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-ethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)piperidine is sourced from PubChem (CID 6438262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).