1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

C25H26N4O4 — CID 44539684

IUPAC1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1
InChIInChI=1S/C25H26N4O4/c1-27(2)25(32)15-8-11-29(12-9-15)17-7-10-26-24-21(17)16(14-28(24)3)13-20-23(31)22-18(30)5-4-6-19(22)33-20/h4-7,10,13-15,30H,8-9,11-12H2,1-3H3/b20-13-
InChIKeyPGXJHBPGPCVGNZ-MOSHPQCFSA-N
MW446.51 g/mol
LogP3.20
Rot. Bonds3

About 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 44539684) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[3-[(Z)-(4-hydroxy-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-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID44539684
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1
InChIInChI=1S/C25H26N4O4/c1-27(2)25(32)15-8-11-29(12-9-15)17-7-10-26-24-21(17)16(14-28(24)3)13-20-23(31)22-18(30)5-4-6-19(22)33-20/h4-7,10,13-15,30H,8-9,11-12H2,1-3H3/b20-13-
InChIKeyPGXJHBPGPCVGNZ-MOSHPQCFSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-(4-hydroxy-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-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 44539684) is 1-[3-[(Z)-(4-hydroxy-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-[(Z)-(4-hydroxy-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-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is CN(C)C(=O)C1CCN(c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)CC1.
What is the InChIKey of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is PGXJHBPGPCVGNZ-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-27(2)25(32)15-8-11-29(12-9-15)17-7-10-26-24-21(17)16(14-28(24)3)13-20-23(31)22-18(30)5-4-6-19(22)33-20/h4-7,10,13-15,30H,8-9,11-12H2,1-3H3/b20-13-.
What are the key properties of 1-[3-[(Z)-(4-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylpyrrolo[2,3-b]pyridin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[3-[(Z)-(4-hydroxy-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 446.51 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-(4-hydroxy-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 44539684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).