(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

C30H31N2O5S+ — CID 74762833

IUPAC(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCc1ccncc1C[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H27N2OS.C4H4O4/c1-18-7-11-27-16-21(18)17-28(2)12-8-19(9-13-28)25-22-6-4-3-5-20(22)15-24(29)26-23(25)10-14-30-26;5-3(6)1-2-4(7)8/h3-7,10-11,14,16H,8-9,12-13,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b25-19-;2-1+
InChIKeyGCZKVRJIRLVINY-VRNTVWTISA-N
MW531.65 g/mol
LogP5.14
Rot. Bonds4

About (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (PubChem CID 74762833) has the molecular formula C30H31N2O5S+ and a molecular weight of 531.65 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
PubChem CID74762833
Molecular FormulaC30H31N2O5S+
Molecular Weight531.65 g/mol
Exact Mass531.19
IUPAC Name(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILESCc1ccncc1C[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H27N2OS.C4H4O4/c1-18-7-11-27-16-21(18)17-28(2)12-8-19(9-13-28)25-22-6-4-3-5-20(22)15-24(29)26-23(25)10-14-30-26;5-3(6)1-2-4(7)8/h3-7,10-11,14,16H,8-9,12-13,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b25-19-;2-1+
InChIKeyGCZKVRJIRLVINY-VRNTVWTISA-N
XLogP5.14
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,5-Pentanedione, 3-(3-methyl-2-thienyl)-1,5-di(4-pyridinyl)-
CID 489567
4-Piperidinone, 1-[5-(4-fluorobenzoyl)-3-(4-pyridinyl)-2-thienyl]-
CID 11653780
2-(3-Fluoro-4-pyridinyl)-1-(13-pyridin-3-yl-3-thiatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl)ethanone
CID 58164625
4-[5-(4-Fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid
CID 130422964
2-[1-(5-Methylpyridine-3-carbonyl)piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 71180872
3-methyl-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-2-thiophenecarboxamide
CID 25289723
N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-3-thiophenecarboxamide
CID 42567900
[1-(Isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
CID 45243576
2-{[5-(4-Pyridinyl)-2-thienyl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
CID 11508028
1-(2,5-Dipyridin-4-ylthiophen-3-yl)ethanone
CID 12112777
(2,5-Dipyridin-4-ylthiophen-3-yl)-phenylmethanone
CID 12112780
1-[5-Propanoyl-3-(pyridin-4-yl)thiophen-2-yl]piperidin-4-one
CID 16093271

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one (CID 74762833) is (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is Cc1ccncc1C[N+]1(C)CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
The InChIKey is GCZKVRJIRLVINY-VRNTVWTISA-N. The full InChI is InChI=1S/C26H27N2OS.C4H4O4/c1-18-7-11-27-16-21(18)17-28(2)12-8-19(9-13-28)25-22-6-4-3-5-20(22)15-24(29)26-23(25)10-14-30-26;5-3(6)1-2-4(7)8/h3-7,10-11,14,16H,8-9,12-13,15,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b25-19-;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one?
(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one has a molecular weight of 531.65 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one is sourced from PubChem (CID 74762833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).