2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

C40H49N11O3 — CID 155183800

IUPAC2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3C4COCC3C4)c21
InChIInChI=1S/C40H49N11O3/c1-7-50-34(20-26(3)43-50)37(52)41-39-45(5)31-15-9-10-16-32(31)47(39)18-11-12-19-48-36-28(23-49-29-22-30(49)25-54-24-29)14-13-17-33(36)46(6)40(48)42-38(53)35-21-27(4)44-51(35)8-2/h9-10,13-17,20-21,29-30H,7-8,11-12,18-19,22-25H2,1-6H3/b41-39+,42-40+
InChIKeyYSTVWSRULIOOIK-LMXNTIJMSA-N
MW731.91 g/mol
LogP4.26
Rot. Bonds11

About 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide

2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (PubChem CID 155183800) has the molecular formula C40H49N11O3 and a molecular weight of 731.91 g/mol. Its IUPAC name is 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
PubChem CID155183800
Molecular FormulaC40H49N11O3
Molecular Weight731.91 g/mol
Exact Mass731.40
IUPAC Name2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3C4COCC3C4)c21
InChIInChI=1S/C40H49N11O3/c1-7-50-34(20-26(3)43-50)37(52)41-39-45(5)31-15-9-10-16-32(31)47(39)18-11-12-19-48-36-28(23-49-29-22-30(49)25-54-24-29)14-13-17-33(36)46(6)40(48)42-38(53)35-21-27(4)44-51(35)8-2/h9-10,13-17,20-21,29-30H,7-8,11-12,18-19,22-25H2,1-6H3/b41-39+,42-40+
InChIKeyYSTVWSRULIOOIK-LMXNTIJMSA-N
XLogP4.26
TPSA126.69 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.91
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide (CID 155183800) is 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1CCCCn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3C4COCC3C4)c21.
What is the InChIKey of 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
The InChIKey is YSTVWSRULIOOIK-LMXNTIJMSA-N. The full InChI is InChI=1S/C40H49N11O3/c1-7-50-34(20-26(3)43-50)37(52)41-39-45(5)31-15-9-10-16-32(31)47(39)18-11-12-19-48-36-28(23-49-29-22-30(49)25-54-24-29)14-13-17-33(36)46(6)40(48)42-38(53)35-21-27(4)44-51(35)8-2/h9-10,13-17,20-21,29-30H,7-8,11-12,18-19,22-25H2,1-6H3/b41-39+,42-40+.
What are the key properties of 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide?
2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide has a molecular weight of 731.91 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[1-[4-[2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)benzimidazol-1-yl]butyl]-3-methylbenzimidazol-2-ylidene]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155183800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).