tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate

C24H36N2O5 — CID 86592068

IUPACtert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(O)cc12
InChIInChI=1S/C24H36N2O5/c1-8-9-12-30-20-18-13-16(27)10-11-17(18)21(28)26(15-23(2,3)4)19(20)14-25-22(29)31-24(5,6)7/h10-11,13,27H,8-9,12,14-15H2,1-7H3,(H,25,29)
InChIKeyWNOJEFKIKKAXQL-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.96
Rot. Bonds7

About tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 86592068) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
PubChem CID86592068
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(O)cc12
InChIInChI=1S/C24H36N2O5/c1-8-9-12-30-20-18-13-16(27)10-11-17(18)21(28)26(15-23(2,3)4)19(20)14-25-22(29)31-24(5,6)7/h10-11,13,27H,8-9,12,14-15H2,1-7H3,(H,25,29)
InChIKeyWNOJEFKIKKAXQL-UHFFFAOYSA-N
XLogP4.96
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-formyl-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175856
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175967
tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22176271
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
CID 22176156
tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
CID 22175299
(E)-3-[3-(aminomethyl)-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175264
(4-butoxy-6-chloro-1-oxo-2-propylisoquinolin-3-yl)methylcarbamic acid
CID 69367368
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 90776712
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
CID 91038498
[6-amino-4-butoxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]-methylcarbamic acid
CID 69363377
[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-methylcarbamic acid
CID 69363736
[6-(2-amino-2-oxoethoxy)-4-butoxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69364695

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 86592068) is tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(O)cc12.
What is the InChIKey of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate?
The InChIKey is WNOJEFKIKKAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-8-9-12-30-20-18-13-16(27)10-11-17(18)21(28)26(15-23(2,3)4)19(20)14-25-22(29)31-24(5,6)7/h10-11,13,27H,8-9,12,14-15H2,1-7H3,(H,25,29).
What are the key properties of tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-butoxy-2-(2,2-dimethylpropyl)-6-hydroxy-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 86592068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).