tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

C28H34N4O4 — CID 22176365

IUPACtert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC1=NN(c2ccc3c(=O)n(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c4ccccc4)c3c2)CO1
InChIInChI=1S/C28H34N4O4/c1-18(2)16-31-24(15-29-27(34)36-28(4,5)6)25(20-10-8-7-9-11-20)23-14-21(12-13-22(23)26(31)33)32-17-35-19(3)30-32/h7-14,18H,15-17H2,1-6H3,(H,29,34)
InChIKeyIVJKFVCYAWPFLG-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (PubChem CID 22176365) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
PubChem CID22176365
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nametert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC1=NN(c2ccc3c(=O)n(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c4ccccc4)c3c2)CO1
InChIInChI=1S/C28H34N4O4/c1-18(2)16-31-24(15-29-27(34)36-28(4,5)6)25(20-10-8-7-9-11-20)23-14-21(12-13-22(23)26(31)33)32-17-35-19(3)30-32/h7-14,18H,15-17H2,1-6H3,(H,29,34)
InChIKeyIVJKFVCYAWPFLG-UHFFFAOYSA-N
XLogP5.48
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
tert-butyl N-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175906
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548
tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
CID 22175548
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
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
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (CID 22176365) is tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is CC1=NN(c2ccc3c(=O)n(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c4ccccc4)c3c2)CO1.
What is the InChIKey of tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The InChIKey is IVJKFVCYAWPFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-18(2)16-31-24(15-29-27(34)36-28(4,5)6)25(20-10-8-7-9-11-20)23-14-21(12-13-22(23)26(31)33)32-17-35-19(3)30-32/h7-14,18H,15-17H2,1-6H3,(H,29,34).
What are the key properties of tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate has a molecular weight of 490.60 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22176365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).