8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

C24H30N2O2 — CID 90654634

IUPAC8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N2O2/c1-14-13-26(18-11-24(5,6)12-19(27)20(14)18)16-9-15-7-8-25-22(28)21(15)17(10-16)23(2,3)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyFLANSLWVOMGKFX-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.52
Rot. Bonds1

About 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one

8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 90654634) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID90654634
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H30N2O2/c1-14-13-26(18-11-24(5,6)12-19(27)20(14)18)16-9-15-7-8-25-22(28)21(15)17(10-16)23(2,3)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,25,28)
InChIKeyFLANSLWVOMGKFX-UHFFFAOYSA-N
XLogP4.52
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one (CID 90654634) is 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one is Cc1cn(-c2cc3c(c(C(C)(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is FLANSLWVOMGKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-14-13-26(18-11-24(5,6)12-19(27)20(14)18)16-9-15-7-8-25-22(28)21(15)17(10-16)23(2,3)4/h9-10,13H,7-8,11-12H2,1-6H3,(H,25,28).
What are the key properties of 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one?
8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 378.52 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 90654634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).