N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide

C29H34N4O3 — CID 118096796

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyZIIBOHIVIFEGAI-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.71
Rot. Bonds5

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide (PubChem CID 118096796) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide
PubChem CID118096796
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1
InChIInChI=1S/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyZIIBOHIVIFEGAI-UHFFFAOYSA-N
XLogP3.71
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide (CID 118096796) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc3c(c(-c4ccc(N5CCNCC5)cc4)c2)OC(C)(C)C3)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide?
The InChIKey is ZIIBOHIVIFEGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-18-13-19(2)32-28(35)25(18)17-31-27(34)21-14-22-16-29(3,4)36-26(22)24(15-21)20-5-7-23(8-6-20)33-11-9-30-10-12-33/h5-8,13-15,30H,9-12,16-17H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,2-dimethyl-7-(4-piperazin-1-ylphenyl)-3H-1-benzofuran-5-carboxamide is sourced from PubChem (CID 118096796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).