2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

C38H40N14O6 — CID 164617994

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3
InChIInChI=1S/C38H40N14O6/c1-6-51-26(14-20(3)47-51)35(54)44-37-42-24-16-22(34-40-19-41-46-34)17-28(56-5)29(24)49(37)10-8-9-11-50-30-25(18-23(33(39)53)31-32(30)58-13-12-57-31)43-38(50)45-36(55)27-15-21(4)48-52(27)7-2/h8-9,14-19H,6-7,10-13H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
InChIKeyYNYCOQIZNDEMKE-CMDGGOBGSA-N
MW788.83 g/mol
LogP3.86
Rot. Bonds13

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 164617994) has the molecular formula C38H40N14O6 and a molecular weight of 788.83 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID164617994
Molecular FormulaC38H40N14O6
Molecular Weight788.83 g/mol
Exact Mass788.33
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3
InChIInChI=1S/C38H40N14O6/c1-6-51-26(14-20(3)47-51)35(54)44-37-42-24-16-22(34-40-19-41-46-34)17-28(56-5)29(24)49(37)10-8-9-11-50-30-25(18-23(33(39)53)31-32(30)58-13-12-57-31)43-38(50)45-36(55)27-15-21(4)48-52(27)7-2/h8-9,14-19H,6-7,10-13H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+
InChIKeyYNYCOQIZNDEMKE-CMDGGOBGSA-N
XLogP3.86
TPSA241.83 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.83
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 164617994) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is YNYCOQIZNDEMKE-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H40N14O6/c1-6-51-26(14-20(3)47-51)35(54)44-37-42-24-16-22(34-40-19-41-46-34)17-28(56-5)29(24)49(37)10-8-9-11-50-30-25(18-23(33(39)53)31-32(30)58-13-12-57-31)43-38(50)45-36(55)27-15-21(4)48-52(27)7-2/h8-9,14-19H,6-7,10-13H2,1-5H3,(H2,39,53)(H,40,41,46)(H,42,44,54)(H,43,45,55)/b9-8+.
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 788.83 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-5-(1H-1,2,4-triazol-5-yl)benzimidazol-1-yl]but-2-enyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 164617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).