2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one

C23H23N3O — CID 53477130

IUPAC2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(Nc3cncc(-c4ccccc4)c3)ccc2C1=O
InChIInChI=1S/C23H23N3O/c1-2-3-11-26-16-19-13-20(9-10-22(19)23(26)27)25-21-12-18(14-24-15-21)17-7-5-4-6-8-17/h4-10,12-15,25H,2-3,11,16H2,1H3
InChIKeyZQJCOHPWFZSGMA-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.25
Rot. Bonds6

About 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one

2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one (PubChem CID 53477130) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
PubChem CID53477130
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(Nc3cncc(-c4ccccc4)c3)ccc2C1=O
InChIInChI=1S/C23H23N3O/c1-2-3-11-26-16-19-13-20(9-10-22(19)23(26)27)25-21-12-18(14-24-15-21)17-7-5-4-6-8-17/h4-10,12-15,25H,2-3,11,16H2,1H3
InChIKeyZQJCOHPWFZSGMA-UHFFFAOYSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-5-[(5-morpholin-4-yl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53385596
2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
CID 67434332
2-butyl-6-[(5-phenyl-3-pyridinyl)oxy]-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 53475668
5-phenyl-N-(5-phenyl-3-pyridinyl)pyridin-3-amine
CID 146533965
2-butyl-5-[(2-chloro-4-phenyl-3-pyridinyl)methoxy]-3H-isoindol-1-one
CID 53472170
2-nonyl-3H-isoindol-1-one
CID 132543397
2-butyl-5-[[(2-methylmorpholin-4-yl)-pyridin-3-ylmethyl]amino]-3H-isoindol-1-one
CID 123218269
5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one
CID 90929316
N-(5-phenyl-3-pyridinyl)ethanesulfonamide
CID 110713738
6-(3-oxo-6-phenyl-1H-isoindol-2-yl)-N-phenylmethoxyhexanamide
CID 87108947
(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
CID 11299155
5-[5-(5-amino-3-pyridinyl)thiophen-2-yl]-2-(3-hydroxypropyl)-3H-isoindol-1-one
CID 90041936

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one (CID 53477130) is 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one is CCCCN1Cc2cc(Nc3cncc(-c4ccccc4)c3)ccc2C1=O.
What is the InChIKey of 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one?
The InChIKey is ZQJCOHPWFZSGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-2-3-11-26-16-19-13-20(9-10-22(19)23(26)27)25-21-12-18(14-24-15-21)17-7-5-4-6-8-17/h4-10,12-15,25H,2-3,11,16H2,1H3.
What are the key properties of 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one?
2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one has a molecular weight of 357.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one is sourced from PubChem (CID 53477130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).