tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

C24H36N2O5 — CID 22176271

IUPACtert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(CO)cc12
InChIInChI=1S/C24H36N2O5/c1-7-8-11-30-21-19-12-17(15-27)9-10-18(19)22(28)26(14-16(2)3)20(21)13-25-23(29)31-24(4,5)6/h9-10,12,16,27H,7-8,11,13-15H2,1-6H3,(H,25,29)
InChIKeyDSJNEARCGFTSSP-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 22176271) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
PubChem CID22176271
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(CO)cc12
InChIInChI=1S/C24H36N2O5/c1-7-8-11-30-21-19-12-17(15-27)9-10-18(19)22(28)26(14-16(2)3)20(21)13-25-23(29)31-24(4,5)6/h9-10,12,16,27H,7-8,11,13-15H2,1-6H3,(H,25,29)
InChIKeyDSJNEARCGFTSSP-UHFFFAOYSA-N
XLogP4.35
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 22176271) is tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)C)c(=O)c2ccc(CO)cc12.
What is the InChIKey of tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The InChIKey is DSJNEARCGFTSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-7-8-11-30-21-19-12-17(15-27)9-10-18(19)22(28)26(14-16(2)3)20(21)13-25-23(29)31-24(4,5)6/h9-10,12,16,27H,7-8,11,13-15H2,1-6H3,(H,25,29).
What are the key properties of tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 4.35, 9 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-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22176271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).