tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate

C27H35N3O5S — CID 22175791

IUPACtert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(CNS(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C27H35N3O5S/c1-18(2)17-30-23(16-28-26(32)35-27(3,4)5)24(20-10-8-7-9-11-20)22-14-19(15-29-36(6,33)34)12-13-21(22)25(30)31/h7-14,18,29H,15-17H2,1-6H3,(H,28,32)
InChIKeyIGWKNMAARNAKMW-UHFFFAOYSA-N
MW513.66 g/mol
LogP4.40
Rot. Bonds8

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

tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (PubChem CID 22175791) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
PubChem CID22175791
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
SMILESCC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(CNS(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C27H35N3O5S/c1-18(2)17-30-23(16-28-26(32)35-27(3,4)5)24(20-10-8-7-9-11-20)22-14-19(15-29-36(6,33)34)12-13-21(22)25(30)31/h7-14,18,29H,15-17H2,1-6H3,(H,28,32)
InChIKeyIGWKNMAARNAKMW-UHFFFAOYSA-N
XLogP4.40
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[6-(methanesulfonamidomethyl)-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-(5-methyl-2H-1,3,4-oxadiazol-3-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22176365
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69366681
tert-butyl N-[[6-carbamoyl-2-(2-methylpropyl)-1-oxo-4-thiophen-2-ylisoquinolin-3-yl]methyl]carbamate
CID 22175548
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
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
CID 22175369
methyl 4-butoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxylate
CID 22176156
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
tert-butyl N-[[4-butoxy-2-(2-methylpropyl)-1-oxo-6-(propanoylamino)isoquinolin-3-yl]methyl]carbamate
CID 22175299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate (CID 22175791) is tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is CC(C)Cn1c(CNC(=O)OC(C)(C)C)c(-c2ccccc2)c2cc(CNS(C)(=O)=O)ccc2c1=O.
What is the InChIKey of tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
The InChIKey is IGWKNMAARNAKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-18(2)17-30-23(16-28-26(32)35-27(3,4)5)24(20-10-8-7-9-11-20)22-14-19(15-29-36(6,33)34)12-13-21(22)25(30)31/h7-14,18,29H,15-17H2,1-6H3,(H,28,32).
What are the key properties of tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate?
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate has a molecular weight of 513.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate is sourced from PubChem (CID 22175791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).