N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

C23H21N3O3 — CID 3239059

IUPACN-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIInChI=1S/C23H21N3O3/c1-29-19-9-7-16(8-10-19)13-25-22(27)20-6-2-5-18-15-26(23(28)21(18)20)14-17-4-3-11-24-12-17/h2-12H,13-15H2,1H3,(H,25,27)
InChIKeyGTYFWBJCFFHMIA-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.18
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide

N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (PubChem CID 3239059) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
PubChem CID3239059
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide
SMILESCOc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1
InChIInChI=1S/C23H21N3O3/c1-29-19-9-7-16(8-10-19)13-25-22(27)20-6-2-5-18-15-26(23(28)21(18)20)14-17-4-3-11-24-12-17/h2-12H,13-15H2,1H3,(H,25,27)
InChIKeyGTYFWBJCFFHMIA-UHFFFAOYSA-N
XLogP3.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide (CID 3239059) is N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is COc1ccc(CNC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
The InChIKey is GTYFWBJCFFHMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-29-19-9-7-16(8-10-19)13-25-22(27)20-6-2-5-18-15-26(23(28)21(18)20)14-17-4-3-11-24-12-17/h2-12H,13-15H2,1H3,(H,25,27).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide?
N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 3239059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).