N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

C23H21N3O3 — CID 129159093

IUPACN-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIInChI=1S/C23H21N3O3/c1-2-25-22(27)16-5-3-4-15(10-16)12-26-23(28)17-6-7-19-18(11-17)14-29-21-13-24-9-8-20(19)21/h3-11,13H,2,12,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyYKJXZODWOQJHCQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.32
Rot. Bonds5

About N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide

N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (PubChem CID 129159093) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
PubChem CID129159093
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide
SMILESCCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1
InChIInChI=1S/C23H21N3O3/c1-2-25-22(27)16-5-3-4-15(10-16)12-26-23(28)17-6-7-19-18(11-17)14-29-21-13-24-9-8-20(19)21/h3-11,13H,2,12,14H2,1H3,(H,25,27)(H,26,28)
InChIKeyYKJXZODWOQJHCQ-UHFFFAOYSA-N
XLogP3.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The IUPAC name of N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide (CID 129159093) is N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide.
What is the SMILES notation for N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The canonical SMILES for N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is CCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)COc2cnccc2-3)c1.
What is the InChIKey of N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
The InChIKey is YKJXZODWOQJHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-2-25-22(27)16-5-3-4-15(10-16)12-26-23(28)17-6-7-19-18(11-17)14-29-21-13-24-9-8-20(19)21/h3-11,13H,2,12,14H2,1H3,(H,25,27)(H,26,28).
What are the key properties of N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide?
N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(ethylcarbamoyl)phenyl]methyl]-6H-isochromeno[3,4-c]pyridine-8-carboxamide is sourced from PubChem (CID 129159093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).