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

C29H44N2O5 — CID 22175967

IUPACtert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(OC3CCCC3)cc12
InChIInChI=1S/C29H44N2O5/c1-8-9-16-34-25-23-17-21(35-20-12-10-11-13-20)14-15-22(23)26(32)31(19-28(2,3)4)24(25)18-30-27(33)36-29(5,6)7/h14-15,17,20H,8-13,16,18-19H2,1-7H3,(H,30,33)
InChIKeyXTZSVIIUFIKFBU-UHFFFAOYSA-N
MW500.68 g/mol
LogP6.57
Rot. Bonds9

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

tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175967) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
PubChem CID22175967
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Nametert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
SMILESCCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(OC3CCCC3)cc12
InChIInChI=1S/C29H44N2O5/c1-8-9-16-34-25-23-17-21(35-20-12-10-11-13-20)14-15-22(23)26(32)31(19-28(2,3)4)24(25)18-30-27(33)36-29(5,6)7/h14-15,17,20H,8-13,16,18-19H2,1-7H3,(H,30,33)
InChIKeyXTZSVIIUFIKFBU-UHFFFAOYSA-N
XLogP6.57
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
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-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate (CID 22175967) is tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is CCCCOc1c(CNC(=O)OC(C)(C)C)n(CC(C)(C)C)c(=O)c2ccc(OC3CCCC3)cc12.
What is the InChIKey of tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
The InChIKey is XTZSVIIUFIKFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-8-9-16-34-25-23-17-21(35-20-12-10-11-13-20)14-15-22(23)26(32)31(19-28(2,3)4)24(25)18-30-27(33)36-29(5,6)7/h14-15,17,20H,8-13,16,18-19H2,1-7H3,(H,30,33).
What are the key properties of tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate has a molecular weight of 500.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).