2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

C40H49N11O2 — CID 155167942

IUPAC2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCC3)c21
InChIInChI=1S/C40H49N11O2/c1-7-50-34(25-28(3)43-50)37(52)41-39-45(5)31-18-10-11-19-32(31)48(39)23-14-15-24-49-36-30(27-47-21-12-9-13-22-47)17-16-20-33(36)46(6)40(49)42-38(53)35-26-29(4)44-51(35)8-2/h10-11,14-20,25-26H,7-9,12-13,21-24,27H2,1-6H3/b15-14+,41-39+,42-40+
InChIKeyXECQFUSCVJJKNP-KEUPAEMYSA-N
MW715.91 g/mol
LogP5.05
Rot. Bonds10

About 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (PubChem CID 155167942) has the molecular formula C40H49N11O2 and a molecular weight of 715.91 g/mol. Its IUPAC name is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
PubChem CID155167942
Molecular FormulaC40H49N11O2
Molecular Weight715.91 g/mol
Exact Mass715.41
IUPAC Name2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCC3)c21
InChIInChI=1S/C40H49N11O2/c1-7-50-34(25-28(3)43-50)37(52)41-39-45(5)31-18-10-11-19-32(31)48(39)23-14-15-24-49-36-30(27-47-21-12-9-13-22-47)17-16-20-33(36)46(6)40(49)42-38(53)35-26-29(4)44-51(35)8-2/h10-11,14-20,25-26H,7-9,12-13,21-24,27H2,1-6H3/b15-14+,41-39+,42-40+
InChIKeyXECQFUSCVJJKNP-KEUPAEMYSA-N
XLogP5.05
TPSA117.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.91
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (CID 155167942) is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCC3)c21.
What is the InChIKey of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The InChIKey is XECQFUSCVJJKNP-KEUPAEMYSA-N. The full InChI is InChI=1S/C40H49N11O2/c1-7-50-34(25-28(3)43-50)37(52)41-39-45(5)31-18-10-11-19-32(31)48(39)23-14-15-24-49-36-30(27-47-21-12-9-13-22-47)17-16-20-33(36)46(6)40(49)42-38(53)35-26-29(4)44-51(35)8-2/h10-11,14-20,25-26H,7-9,12-13,21-24,27H2,1-6H3/b15-14+,41-39+,42-40+.
What are the key properties of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide has a molecular weight of 715.91 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(piperidin-1-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155167942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).