2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one

C26H29N3O — CID 67434332

IUPAC2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NCc3c(-c4ccccc4)cc(C)nc3C)ccc2C1=O
InChIInChI=1S/C26H29N3O/c1-4-5-13-29-17-21-15-22(11-12-23(21)26(29)30)27-16-25-19(3)28-18(2)14-24(25)20-9-7-6-8-10-20/h6-12,14-15,27H,4-5,13,16-17H2,1-3H3
InChIKeyKLEVSBZQPWZPDW-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.73
Rot. Bonds7

About 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one

2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one (PubChem CID 67434332) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
PubChem CID67434332
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one
SMILESCCCCN1Cc2cc(NCc3c(-c4ccccc4)cc(C)nc3C)ccc2C1=O
InChIInChI=1S/C26H29N3O/c1-4-5-13-29-17-21-15-22(11-12-23(21)26(29)30)27-16-25-19(3)28-18(2)14-24(25)20-9-7-6-8-10-20/h6-12,14-15,27H,4-5,13,16-17H2,1-3H3
InChIKeyKLEVSBZQPWZPDW-UHFFFAOYSA-N
XLogP5.73
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-5-[(5-phenyl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53477130
5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methoxy]-2-[2-(trifluoromethoxy)ethyl]-3H-isoindol-1-one
CID 53472126
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-[(5-morpholin-4-yl-3-pyridinyl)amino]-3H-isoindol-1-one
CID 53385596
6-(benzylamino)-2-ethyl-3,4-dihydroisoquinolin-1-one
CID 137422672
2-butyl-5-[[(2-methylmorpholin-4-yl)-pyridin-3-ylmethyl]amino]-3H-isoindol-1-one
CID 123218269
2-butyl-7-chloro-5-[[2-chloro-4-(trifluoromethyl)-3-pyridinyl]methylamino]-3H-isoindol-1-one
CID 53472175
5-[[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]amino]-2-propyl-3H-isoindol-1-one
CID 90929316
2-butyl-5-[5-[(E)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]thiophen-2-yl]-3H-isoindol-1-one
CID 53262029
(4E)-2-butyl-4-ethylidene-1H-isoquinolin-3-one
CID 11299155
2-(2-hydroxyethyl)-4,6-dimethyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 4603895

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one?
The IUPAC name of 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one (CID 67434332) is 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one.
What is the SMILES notation for 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one?
The canonical SMILES for 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one is CCCCN1Cc2cc(NCc3c(-c4ccccc4)cc(C)nc3C)ccc2C1=O.
What is the InChIKey of 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one?
The InChIKey is KLEVSBZQPWZPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-4-5-13-29-17-21-15-22(11-12-23(21)26(29)30)27-16-25-19(3)28-18(2)14-24(25)20-9-7-6-8-10-20/h6-12,14-15,27H,4-5,13,16-17H2,1-3H3.
What are the key properties of 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one?
2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one has a molecular weight of 399.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[(2,6-dimethyl-4-phenyl-3-pyridinyl)methylamino]-3H-isoindol-1-one is sourced from PubChem (CID 67434332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).