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

C24H23N3O3 — CID 44544649

IUPACN-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-19-11-9-17(10-12-19)16-26-23(28)22-20-7-2-3-8-21(20)24(29)27(22)15-13-18-6-4-5-14-25-18/h2-12,14,22H,13,15-16H2,1H3,(H,26,28)
InChIKeyPYZXYYJWHQKGCD-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.15
Rot. Bonds7

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

N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (PubChem CID 44544649) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
PubChem CID44544649
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1
InChIInChI=1S/C24H23N3O3/c1-30-19-11-9-17(10-12-19)16-26-23(28)22-20-7-2-3-8-21(20)24(29)27(22)15-13-18-6-4-5-14-25-18/h2-12,14,22H,13,15-16H2,1H3,(H,26,28)
InChIKeyPYZXYYJWHQKGCD-UHFFFAOYSA-N
XLogP3.15
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.15
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-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide (CID 44544649) is N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is COc1ccc(CNC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
The InChIKey is PYZXYYJWHQKGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-19-11-9-17(10-12-19)16-26-23(28)22-20-7-2-3-8-21(20)24(29)27(22)15-13-18-6-4-5-14-25-18/h2-12,14,22H,13,15-16H2,1H3,(H,26,28).
What are the key properties of N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide?
N-[(4-methoxyphenyl)methyl]-3-oxo-2-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 3.15, 7 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-(2-pyridin-2-ylethyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 44544649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).