N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C25H24N4O3 — CID 129159112

IUPACN-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1
InChIInChI=1S/C25H24N4O3/c1-29-13-20(14-29)28-25(31)17-4-2-3-16(9-17)11-27-24(30)18-5-6-21-19(10-18)15-32-23-12-26-8-7-22(21)23/h2-10,12,20H,11,13-15H2,1H3,(H,27,30)(H,28,31)
InChIKeyDBKFQGAJZUOGMZ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.61
Rot. Bonds5

About N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 129159112) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID129159112
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1
InChIInChI=1S/C25H24N4O3/c1-29-13-20(14-29)28-25(31)17-4-2-3-16(9-17)11-27-24(30)18-5-6-21-19(10-18)15-32-23-12-26-8-7-22(21)23/h2-10,12,20H,11,13-15H2,1H3,(H,27,30)(H,28,31)
InChIKeyDBKFQGAJZUOGMZ-UHFFFAOYSA-N
XLogP2.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-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-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 129159112) is N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CN1CC(NC(=O)c2cccc(CNC(=O)c3ccc4c(c3)COc3cnccc3-4)c2)C1.
What is the InChIKey of N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is DBKFQGAJZUOGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-29-13-20(14-29)28-25(31)17-4-2-3-16(9-17)11-27-24(30)18-5-6-21-19(10-18)15-32-23-12-26-8-7-22(21)23/h2-10,12,20H,11,13-15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(1-methylazetidin-3-yl)carbamoyl]phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 129159112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).