1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

C51H49N7O4 — CID 135280491

IUPAC1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2oc3cc(-c4cc(O)cc5ccccc45)ccc3c2CN(C)CCCn2c(C3CN(C(=O)C=C)C3)nc3ccc(-c4c(C)ccc5[nH]ncc45)cc32)C1
InChIInChI=1S/C51H49N7O4/c1-5-47(60)56-21-18-35(27-56)50-42(39-15-13-33(24-46(39)62-50)40-25-37(59)22-32-10-7-8-11-38(32)40)30-55(4)19-9-20-58-45-23-34(49-31(3)12-16-43-41(49)26-52-54-43)14-17-44(45)53-51(58)36-28-57(29-36)48(61)6-2/h5-8,10-17,22-26,35-36,59H,1-2,9,18-21,27-30H2,3-4H3,(H,52,54)
InChIKeyWPENLFYJFHAQHR-UHFFFAOYSA-N
MW824.00 g/mol
LogP9.30
Rot. Bonds12

About 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135280491) has the molecular formula C51H49N7O4 and a molecular weight of 824.00 g/mol. Its IUPAC name is 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135280491
Molecular FormulaC51H49N7O4
Molecular Weight824.00 g/mol
Exact Mass823.38
IUPAC Name1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2oc3cc(-c4cc(O)cc5ccccc45)ccc3c2CN(C)CCCn2c(C3CN(C(=O)C=C)C3)nc3ccc(-c4c(C)ccc5[nH]ncc45)cc32)C1
InChIInChI=1S/C51H49N7O4/c1-5-47(60)56-21-18-35(27-56)50-42(39-15-13-33(24-46(39)62-50)40-25-37(59)22-32-10-7-8-11-38(32)40)30-55(4)19-9-20-58-45-23-34(49-31(3)12-16-43-41(49)26-52-54-43)14-17-44(45)53-51(58)36-28-57(29-36)48(61)6-2/h5-8,10-17,22-26,35-36,59H,1-2,9,18-21,27-30H2,3-4H3,(H,52,54)
InChIKeyWPENLFYJFHAQHR-UHFFFAOYSA-N
XLogP9.30
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.00
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 135280491) is 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2oc3cc(-c4cc(O)cc5ccccc45)ccc3c2CN(C)CCCn2c(C3CN(C(=O)C=C)C3)nc3ccc(-c4c(C)ccc5[nH]ncc45)cc32)C1.
What is the InChIKey of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is WPENLFYJFHAQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49N7O4/c1-5-47(60)56-21-18-35(27-56)50-42(39-15-13-33(24-46(39)62-50)40-25-37(59)22-32-10-7-8-11-38(32)40)30-55(4)19-9-20-58-45-23-34(49-31(3)12-16-43-41(49)26-52-54-43)14-17-44(45)53-51(58)36-28-57(29-36)48(61)6-2/h5-8,10-17,22-26,35-36,59H,1-2,9,18-21,27-30H2,3-4H3,(H,52,54).
What are the key properties of 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 824.00 g/mol, XLogP of 9.30, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(3-hydroxynaphthalen-1-yl)-3-[[methyl-[3-[6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)benzimidazol-1-yl]propyl]amino]methyl]-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).