1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

C36H41N7O5 — CID 68984115

IUPAC1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)C(=Cc2cn(C)c4nccc(N5CCC(C(=O)N(C)C)CC5)c24)O3)cc1
InChIInChI=1S/C36H41N7O5/c1-40(2)18-19-47-27-9-6-25(7-10-27)38-36(46)39-26-8-11-30-28(21-26)33(44)31(48-30)20-24-22-42(5)34-32(24)29(12-15-37-34)43-16-13-23(14-17-43)35(45)41(3)4/h6-12,15,20-23H,13-14,16-19H2,1-5H3,(H2,38,39,46)
InChIKeyMBWPIHALBPKXEV-UHFFFAOYSA-N
MW651.77 g/mol
LogP5.08
Rot. Bonds9

About 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 68984115) has the molecular formula C36H41N7O5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID68984115
Molecular FormulaC36H41N7O5
Molecular Weight651.77 g/mol
Exact Mass651.32
IUPAC Name1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)C(=Cc2cn(C)c4nccc(N5CCC(C(=O)N(C)C)CC5)c24)O3)cc1
InChIInChI=1S/C36H41N7O5/c1-40(2)18-19-47-27-9-6-25(7-10-27)38-36(46)39-26-8-11-30-28(21-26)33(44)31(48-30)20-24-22-42(5)34-32(24)29(12-15-37-34)43-16-13-23(14-17-43)35(45)41(3)4/h6-12,15,20-23H,13-14,16-19H2,1-5H3,(H2,38,39,46)
InChIKeyMBWPIHALBPKXEV-UHFFFAOYSA-N
XLogP5.08
TPSA121.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 68984115) is 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)CCOc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)C(=Cc2cn(C)c4nccc(N5CCC(C(=O)N(C)C)CC5)c24)O3)cc1.
What is the InChIKey of 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is MBWPIHALBPKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N7O5/c1-40(2)18-19-47-27-9-6-25(7-10-27)38-36(46)39-26-8-11-30-28(21-26)33(44)31(48-30)20-24-22-42(5)34-32(24)29(12-15-37-34)43-16-13-23(14-17-43)35(45)41(3)4/h6-12,15,20-23H,13-14,16-19H2,1-5H3,(H2,38,39,46).
What are the key properties of 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 651.77 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]-3-oxo-1-benzofuran-2-ylidene]methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 68984115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).