3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

C30H34N8 — CID 145038572

IUPAC3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC=C/C=C(\c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CN3CCCC3)c2)[nH]c1C)n1cnc(C)c1
InChIInChI=1S/C30H34N8/c1-6-10-27(38-17-20(3)32-19-38)28-22(5)33-30(34-28)29-26(21(4)35-36-29)14-24(7-2)25-13-23(15-31-16-25)18-37-11-8-9-12-37/h6-7,10,13-17,19,35H,1,4,8-9,11-12,18H2,2-3,5H3,(H,33,34)/b24-7+,26-14+,27-10+
InChIKeyWUEFYNYYBDNQCJ-DUOGEBQYSA-N
MW506.66 g/mol
LogP3.97
Rot. Bonds8

About 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine

3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (PubChem CID 145038572) has the molecular formula C30H34N8 and a molecular weight of 506.66 g/mol. Its IUPAC name is 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.

Molecular Properties

Compound Name3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
PubChem CID145038572
Molecular FormulaC30H34N8
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine
SMILESC=C/C=C(\c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CN3CCCC3)c2)[nH]c1C)n1cnc(C)c1
InChIInChI=1S/C30H34N8/c1-6-10-27(38-17-20(3)32-19-38)28-22(5)33-30(34-28)29-26(21(4)35-36-29)14-24(7-2)25-13-23(15-31-16-25)18-37-11-8-9-12-37/h6-7,10,13-17,19,35H,1,4,8-9,11-12,18H2,2-3,5H3,(H,33,34)/b24-7+,26-14+,27-10+
InChIKeyWUEFYNYYBDNQCJ-DUOGEBQYSA-N
XLogP3.97
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.66
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The IUPAC name of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine (CID 145038572) is 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine.
What is the SMILES notation for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The canonical SMILES for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is C=C/C=C(\c1nc(-c2n[nH]c(=C)/c2=C\C(=C/C)c2cncc(CN3CCCC3)c2)[nH]c1C)n1cnc(C)c1.
What is the InChIKey of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
The InChIKey is WUEFYNYYBDNQCJ-DUOGEBQYSA-N. The full InChI is InChI=1S/C30H34N8/c1-6-10-27(38-17-20(3)32-19-38)28-22(5)33-30(34-28)29-26(21(4)35-36-29)14-24(7-2)25-13-23(15-31-16-25)18-37-11-8-9-12-37/h6-7,10,13-17,19,35H,1,4,8-9,11-12,18H2,2-3,5H3,(H,33,34)/b24-7+,26-14+,27-10+.
What are the key properties of 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine?
3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine has a molecular weight of 506.66 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1E)-1-(4-methylimidazol-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(pyrrolidin-1-ylmethyl)pyridine is sourced from PubChem (CID 145038572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).