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

C41H51N11O2 — CID 155183823

IUPACN-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-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(CN3CCCCCC3)c21
InChIInChI=1S/C41H51N11O2/c1-7-51-35(26-29(3)44-51)38(53)42-40-46(5)32-19-11-12-20-33(32)49(40)24-15-16-25-50-37-31(28-48-22-13-9-10-14-23-48)18-17-21-34(37)47(6)41(50)43-39(54)36-27-30(4)45-52(36)8-2/h11-12,15-21,26-27H,7-10,13-14,22-25,28H2,1-6H3/b16-15+,42-40+,43-41+
InChIKeySZOUZBQVJGDPST-CEEYLBACSA-N
MW729.93 g/mol
LogP5.44
Rot. Bonds10

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

N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (PubChem CID 155183823) has the molecular formula C41H51N11O2 and a molecular weight of 729.93 g/mol. Its IUPAC name is N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide
PubChem CID155183823
Molecular FormulaC41H51N11O2
Molecular Weight729.93 g/mol
Exact Mass729.42
IUPAC NameN-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-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(CN3CCCCCC3)c21
InChIInChI=1S/C41H51N11O2/c1-7-51-35(26-29(3)44-51)38(53)42-40-46(5)32-19-11-12-20-33(32)49(40)24-15-16-25-50-37-31(28-48-22-13-9-10-14-23-48)18-17-21-34(37)47(6)41(50)43-39(54)36-27-30(4)45-52(36)8-2/h11-12,15-21,26-27H,7-10,13-14,22-25,28H2,1-6H3/b16-15+,42-40+,43-41+
InChIKeySZOUZBQVJGDPST-CEEYLBACSA-N
XLogP5.44
TPSA117.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 55.44
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 N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide (CID 155183823) is N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-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(CN3CCCCCC3)c21.
What is the InChIKey of N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
The InChIKey is SZOUZBQVJGDPST-CEEYLBACSA-N. The full InChI is InChI=1S/C41H51N11O2/c1-7-51-35(26-29(3)44-51)38(53)42-40-46(5)32-19-11-12-20-33(32)49(40)24-15-16-25-50-37-31(28-48-22-13-9-10-14-23-48)18-17-21-34(37)47(6)41(50)43-39(54)36-27-30(4)45-52(36)8-2/h11-12,15-21,26-27H,7-10,13-14,22-25,28H2,1-6H3/b16-15+,42-40+,43-41+.
What are the key properties of N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide?
N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide has a molecular weight of 729.93 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-4-[7-(azepan-1-ylmethyl)-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-3-methylbenzimidazol-2-ylidene]-2-ethyl-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 155183823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).