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

C39H47N11O3 — CID 155167919

IUPAC2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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(CN3CCOCC3)c21
InChIInChI=1S/C39H47N11O3/c1-7-49-33(24-27(3)42-49)36(51)40-38-44(5)30-15-9-10-16-31(30)47(38)18-11-12-19-48-35-29(26-46-20-22-53-23-21-46)14-13-17-32(35)45(6)39(48)41-37(52)34-25-28(4)43-50(34)8-2/h9-17,24-25H,7-8,18-23,26H2,1-6H3/b12-11+,40-38+,41-39+
InChIKeyBGILSESIPXJNAD-DSERURCISA-N
MW717.88 g/mol
LogP3.89
Rot. Bonds10

About 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (PubChem CID 155167919) has the molecular formula C39H47N11O3 and a molecular weight of 717.88 g/mol. Its IUPAC name is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
PubChem CID155167919
Molecular FormulaC39H47N11O3
Molecular Weight717.88 g/mol
Exact Mass717.39
IUPAC Name2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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(CN3CCOCC3)c21
InChIInChI=1S/C39H47N11O3/c1-7-49-33(24-27(3)42-49)36(51)40-38-44(5)30-15-9-10-16-31(30)47(38)18-11-12-19-48-35-29(26-46-20-22-53-23-21-46)14-13-17-32(35)45(6)39(48)41-37(52)34-25-28(4)43-50(34)8-2/h9-17,24-25H,7-8,18-23,26H2,1-6H3/b12-11+,40-38+,41-39+
InChIKeyBGILSESIPXJNAD-DSERURCISA-N
XLogP3.89
TPSA126.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-(morpholin-4-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-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (CID 155167919) is 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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-(morpholin-4-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-(morpholin-4-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(CN3CCOCC3)c21.
What is the InChIKey of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The InChIKey is BGILSESIPXJNAD-DSERURCISA-N. The full InChI is InChI=1S/C39H47N11O3/c1-7-49-33(24-27(3)42-49)36(51)40-38-44(5)30-15-9-10-16-31(30)47(38)18-11-12-19-48-35-29(26-46-20-22-53-23-21-46)14-13-17-32(35)45(6)39(48)41-37(52)34-25-28(4)43-50(34)8-2/h9-17,24-25H,7-8,18-23,26H2,1-6H3/b12-11+,40-38+,41-39+.
What are the key properties of 2-ethyl-N-[1-[(E)-4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(morpholin-4-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-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide has a molecular weight of 717.88 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 12 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-(morpholin-4-ylmethyl)benzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155167919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).