tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate

C24H29N3O4S — CID 22175548

IUPACtert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2cccs2)c2cc(C(N)=O)ccc2c1=O
InChIInChI=1S/C24H29N3O4S/c1-14(2)13-27-18(12-26-23(30)31-24(3,4)5)20(19-7-6-10-32-19)17-11-15(21(25)28)8-9-16(17)22(27)29/h6-11,14H,12-13H2,1-5H3,(H2,25,28)(H,26,30)
InChIKeyMJYMQJOLIZXNJG-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate

tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175548) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
PubChem CID22175548
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nametert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2cccs2)c2cc(C(N)=O)ccc2c1=O
InChIInChI=1S/C24H29N3O4S/c1-14(2)13-27-18(12-26-23(30)31-24(3,4)5)20(19-7-6-10-32-19)17-11-15(21(25)28)8-9-16(17)22(27)29/h6-11,14H,12-13H2,1-5H3,(H2,25,28)(H,26,30)
InChIKeyMJYMQJOLIZXNJG-UHFFFAOYSA-N
XLogP4.51
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
CID 22176156
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-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22176365
tert-butyl N-[[4-butoxy-6-(hydroxymethyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22176271
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548
methyl N-tert-butyl-N-[6-hydroxy-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]carbamate
CID 174466257
tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
CID 22175299
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
CID 22175519
tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate (CID 22175548) is tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate is CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2cccs2)c2cc(C(N)=O)ccc2c1=O.
What is the InChIKey of tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate?
The InChIKey is MJYMQJOLIZXNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-14(2)13-27-18(12-26-23(30)31-24(3,4)5)20(19-7-6-10-32-19)17-11-15(21(25)28)8-9-16(17)22(27)29/h6-11,14H,12-13H2,1-5H3,(H2,25,28)(H,26,30).
What are the key properties of tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate has a molecular weight of 455.58 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).