tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate

C19H24BrNO4 — CID 86612686

IUPACtert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate
SMILESCC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(O)c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H24BrNO4/c1-18(2,3)10-21-14(17(24)25-19(4,5)6)15(22)12-8-7-11(20)9-13(12)16(21)23/h7-9,22H,10H2,1-6H3
InChIKeyQFUVUNRDNUURGN-UHFFFAOYSA-N
MW410.31 g/mol
LogP4.47
Rot. Bonds2

About tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate

tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate (PubChem CID 86612686) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate
PubChem CID86612686
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Nametert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate
SMILESCC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(O)c2ccc(Br)cc2c1=O
InChIInChI=1S/C19H24BrNO4/c1-18(2,3)10-21-14(17(24)25-19(4,5)6)15(22)12-8-7-11(20)9-13(12)16(21)23/h7-9,22H,10H2,1-6H3
InChIKeyQFUVUNRDNUURGN-UHFFFAOYSA-N
XLogP4.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(2,2-dimethylpropyl)-7-hydroxy-4-oxothieno[3,2-c]pyridine-6-carboxylate
CID 54725314
tert-butyl 6,7-dichloro-4-[3-(dimethylamino)propoxy]-2-(2,2-dimethylpropyl)-1-oxoisoquinoline-3-carboxylate;oxalic acid
CID 162175448
tert-butyl N-[(6-bromo-2-methyl-1-oxoisoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046458
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
3-(aminomethyl)-6-bromo-4-butoxy-2-(2,2-dimethylpropyl)isoquinolin-1-one;hydrochloride
CID 22176373
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 4-bromo-2-methylbenzoate;ethane
CID 144552555
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
tert-butyl N-[(6-bromo-1-cyclopropyl-2-oxoquinolin-4-yl)methyl]-N-methylcarbamate
CID 178046497
tert-butyl N-[3-(2,7-dibromocarbazol-9-yl)propyl]carbamate
CID 90220378
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 76846196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate (CID 86612686) is tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate is CC(C)(C)Cn1c(C(=O)OC(C)(C)C)c(O)c2ccc(Br)cc2c1=O.
What is the InChIKey of tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate?
The InChIKey is QFUVUNRDNUURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-18(2,3)10-21-14(17(24)25-19(4,5)6)15(22)12-8-7-11(20)9-13(12)16(21)23/h7-9,22H,10H2,1-6H3.
What are the key properties of tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate?
tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate has a molecular weight of 410.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-2-(2,2-dimethylpropyl)-4-hydroxy-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 86612686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).