4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol

C46H50N10O6 — CID 137128401

IUPAC4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCNCOc2cc(OC)cc(N3/C(=N\[H])C(c4nc5ccccc5[nH]4)=C(O)C3CCN3CCCC3)c2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C46H50N10O6/c1-59-29-20-27(21-30(24-29)60-2)55-37(41(57)39(43(55)47)45-50-33-10-4-5-11-34(33)51-45)14-16-49-26-62-32-23-28(22-31(25-32)61-3)56-38(15-19-54-17-8-9-18-54)42(58)40(44(56)48)46-52-35-12-6-7-13-36(35)53-46/h4-7,10-13,20-25,37-38,47-49,57-58H,8-9,14-19,26H2,1-3H3,(H,50,51)(H,52,53)/b47-43-,48-44-
InChIKeyFXXNTADAABXDSS-CMNCGKLHSA-N
MW838.97 g/mol
LogP7.24
Rot. Bonds16

About 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol

4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 137128401) has the molecular formula C46H50N10O6 and a molecular weight of 838.97 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID137128401
Molecular FormulaC46H50N10O6
Molecular Weight838.97 g/mol
Exact Mass838.39
IUPAC Name4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCNCOc2cc(OC)cc(N3/C(=N\[H])C(c4nc5ccccc5[nH]4)=C(O)C3CCN3CCCC3)c2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C46H50N10O6/c1-59-29-20-27(21-30(24-29)60-2)55-37(41(57)39(43(55)47)45-50-33-10-4-5-11-34(33)51-45)14-16-49-26-62-32-23-28(22-31(25-32)61-3)56-38(15-19-54-17-8-9-18-54)42(58)40(44(56)48)46-52-35-12-6-7-13-36(35)53-46/h4-7,10-13,20-25,37-38,47-49,57-58H,8-9,14-19,26H2,1-3H3,(H,50,51)(H,52,53)/b47-43-,48-44-
InChIKeyFXXNTADAABXDSS-CMNCGKLHSA-N
XLogP7.24
TPSA204.19 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.97
LogP ≤ 57.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol with MolForge

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Related Compounds

2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136608753
(2S)-4-(1H-benzimidazol-2-yl)-5-imino-1-(4-methylphenyl)-2-phenyl-2H-pyrrol-3-ol
CID 135723788
4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
CID 136608800
(2R)-4-(1H-benzimidazol-2-yl)-2-bromo-1-(3-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136702730
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
N-[2-(3,5-dimethoxyphenoxy)ethyl]-1H-benzimidazol-2-amine
CID 133410971
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine
CID 70006976
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-(1H-benzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 135649218
N-[[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]methyl]-2-piperidin-1-ylethanamine;dihydrochloride
CID 70006975
7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol
CID 163916981

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 137128401) is 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3[nH]2)=C(O)C(CCNCOc2cc(OC)cc(N3/C(=N\[H])C(c4nc5ccccc5[nH]4)=C(O)C3CCN3CCCC3)c2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is FXXNTADAABXDSS-CMNCGKLHSA-N. The full InChI is InChI=1S/C46H50N10O6/c1-59-29-20-27(21-30(24-29)60-2)55-37(41(57)39(43(55)47)45-50-33-10-4-5-11-34(33)51-45)14-16-49-26-62-32-23-28(22-31(25-32)61-3)56-38(15-19-54-17-8-9-18-54)42(58)40(44(56)48)46-52-35-12-6-7-13-36(35)53-46/h4-7,10-13,20-25,37-38,47-49,57-58H,8-9,14-19,26H2,1-3H3,(H,50,51)(H,52,53)/b47-43-,48-44-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 838.97 g/mol, XLogP of 7.24, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 137128401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).