ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine

C37H46N6 — CID 145250560

IUPACethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine
SMILESC=C/C=C(\c1cc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CCc3ccccc3)c2)[nH]c1C)N1CCN(C)CC1.CC
InChIInChI=1S/C35H40N6.C2H6/c1-6-11-34(41-18-16-40(5)17-19-41)31-22-33(37-25(31)3)35-32(26(4)38-39-35)21-29(7-2)30-20-28(23-36-24-30)15-14-27-12-9-8-10-13-27;1-2/h6-13,20-24,37-38H,1,4,14-19H2,2-3,5H3;1-2H3/b29-7+,32-21+,34-11+;
InChIKeyAGXPKTYZVLUZGR-DFCAGONCSA-N
MW574.82 g/mol
LogP5.99
Rot. Bonds9

About ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine

ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine (PubChem CID 145250560) has the molecular formula C37H46N6 and a molecular weight of 574.82 g/mol. Its IUPAC name is ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine.

Molecular Properties

Compound Nameethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine
PubChem CID145250560
Molecular FormulaC37H46N6
Molecular Weight574.82 g/mol
Exact Mass574.38
IUPAC Nameethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine
SMILESC=C/C=C(\c1cc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CCc3ccccc3)c2)[nH]c1C)N1CCN(C)CC1.CC
InChIInChI=1S/C35H40N6.C2H6/c1-6-11-34(41-18-16-40(5)17-19-41)31-22-33(37-25(31)3)35-32(26(4)38-39-35)21-29(7-2)30-20-28(23-36-24-30)15-14-27-12-9-8-10-13-27;1-2/h6-13,20-24,37-38H,1,4,14-19H2,2-3,5H3;1-2H3/b29-7+,32-21+,34-11+;
InChIKeyAGXPKTYZVLUZGR-DFCAGONCSA-N
XLogP5.99
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine with MolForge

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Related Compounds

ethane;5-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145037995
3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine
CID 145037928
1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 145251591
1-cyclopentyl-N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methyl]methanamine
CID 137033053
N-[[5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145250427
(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole
CID 145246907
1-[(1E)-1-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-4-methylpiperazine
CID 145253200
3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253695
ethane;3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252908
ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole
CID 145246376
3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252909
ethane;(4Z,6E)-4-ethenyl-N,N-dimethyl-6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]octa-4,6-dien-1-amine
CID 145036599

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine?
The IUPAC name of ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine (CID 145250560) is ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine.
What is the SMILES notation for ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine?
The canonical SMILES for ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine is C=C/C=C(\c1cc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CCc3ccccc3)c2)[nH]c1C)N1CCN(C)CC1.CC.
What is the InChIKey of ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine?
The InChIKey is AGXPKTYZVLUZGR-DFCAGONCSA-N. The full InChI is InChI=1S/C35H40N6.C2H6/c1-6-11-34(41-18-16-40(5)17-19-41)31-22-33(37-25(31)3)35-32(26(4)38-39-35)21-29(7-2)30-20-28(23-36-24-30)15-14-27-12-9-8-10-13-27;1-2/h6-13,20-24,37-38H,1,4,14-19H2,2-3,5H3;1-2H3/b29-7+,32-21+,34-11+;.
What are the key properties of ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine?
ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine has a molecular weight of 574.82 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-[(1E)-1-[2-methyl-5-[(4E)-5-methylidene-4-[(E)-2-[5-(2-phenylethyl)-3-pyridinyl]but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]piperazine is sourced from PubChem (CID 145250560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).