1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide

C74H78N24O11 — CID 160693324

IUPAC1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21
InChIInChI=1S/C37H40N12O6.C37H38N12O5/c1-6-48-26(15-20(4)44-48)34(52)42-36-40-24-17-22(32(38)50)14-19(3)28(24)46(36)10-8-9-11-47-29-25(18-23(33(39)51)30-31(29)55-13-12-54-30)41-37(47)43-35(53)27-16-21(5)45-49(27)7-2;1-6-48-27(15-20(4)44-48)34(52)42-36-40-25-17-22(32(38)50)14-19(3)29(25)46(36)11-8-9-12-47-30-26(18-24(33(39)51)23-10-13-54-31(23)30)41-37(47)43-35(53)28-16-21(5)45-49(28)7-2/h8-9,14-18H,6-7,10-13H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53);8-10,13-18H,6-7,11-12H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)/b2*9-8+
InChIKeyRPRMNVXBJHEWCV-AFBQNKFHSA-N
MW1479.59 g/mol
LogP7.92
Rot. Bonds24

About 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide

1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide (PubChem CID 160693324) has the molecular formula C74H78N24O11 and a molecular weight of 1479.59 g/mol. Its IUPAC name is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide
PubChem CID160693324
Molecular FormulaC74H78N24O11
Molecular Weight1479.59 g/mol
Exact Mass1478.63
IUPAC Name1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21
InChIInChI=1S/C37H40N12O6.C37H38N12O5/c1-6-48-26(15-20(4)44-48)34(52)42-36-40-24-17-22(32(38)50)14-19(3)28(24)46(36)10-8-9-11-47-29-25(18-23(33(39)51)30-31(29)55-13-12-54-30)41-37(47)43-35(53)27-16-21(5)45-49(27)7-2;1-6-48-27(15-20(4)44-48)34(52)42-36-40-25-17-22(32(38)50)14-19(3)29(25)46(36)11-8-9-12-47-30-26(18-24(33(39)51)23-10-13-54-31(23)30)41-37(47)43-35(53)28-16-21(5)45-49(28)7-2/h8-9,14-18H,6-7,10-13H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53);8-10,13-18H,6-7,11-12H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)/b2*9-8+
InChIKeyRPRMNVXBJHEWCV-AFBQNKFHSA-N
XLogP7.92
TPSA462.92 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001479.59
LogP ≤ 57.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide with MolForge

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Related Compounds

1-[(E)-4-[(4-carbamoyl-6-nitro-1-benzofuran-7-yl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide
CID 146315824
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enylcarbamic acid
CID 146315854
3-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[3,2-g]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropoxycarbonylamino]propanoic acid
CID 146315817
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
CID 146315852
1-[(E)-4-[5-carbamoyl-2-[[2-(2-fluoroethyl)-5-methylpyrazole-3-carbonyl]amino]-7-hydroxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-hydroxybenzimidazole-5-carboxamide
CID 155146422
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-7-methyl-2-[[5-methyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]amino]furo[3,2-e]benzimidazole-5-carboxamide
CID 167531664
1-[(E)-4-[(5-carbamoyl-3-methyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 146323654
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)benzimidazole-5-carboxamide
CID 131999993
2-amino-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]imidazo[4,5-b]pyridine-6-carboxamide;1-[(E)-4-[(3-amino-5-carbamoyl-2-pyridinyl)amino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazole-5-carboxamide;carbononitridic bromide
CID 161458844
1-[(E)-4-[7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylfuro[3,2-e]benzimidazole-5-carboxamide
CID 164883705

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide (CID 160693324) is 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3c(c21)OCCO3.CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)c3ccoc3c21.
What is the InChIKey of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is RPRMNVXBJHEWCV-AFBQNKFHSA-N. The full InChI is InChI=1S/C37H40N12O6.C37H38N12O5/c1-6-48-26(15-20(4)44-48)34(52)42-36-40-24-17-22(32(38)50)14-19(3)28(24)46(36)10-8-9-11-47-29-25(18-23(33(39)51)30-31(29)55-13-12-54-30)41-37(47)43-35(53)27-16-21(5)45-49(27)7-2;1-6-48-27(15-20(4)44-48)34(52)42-36-40-25-17-22(32(38)50)14-19(3)29(25)46(36)11-8-9-12-47-30-26(18-24(33(39)51)23-10-13-54-31(23)30)41-37(47)43-35(53)28-16-21(5)45-49(28)7-2/h8-9,14-18H,6-7,10-13H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53);8-10,13-18H,6-7,11-12H2,1-5H3,(H2,38,50)(H2,39,51)(H,40,42,52)(H,41,43,53)/b2*9-8+.
What are the key properties of 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide?
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 1479.59 g/mol, XLogP of 7.92, 24 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide;1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]furo[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 160693324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).