tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate

C26H33N3O8S — CID 86685185

IUPACtert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NS(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O8S/c1-8-36-20-10-9-18-17(11-16-12-21(33-5)24(35-7)22(13-16)34-6)14-27-15-19(18)23(20)28-38(31,32)29-25(30)37-26(2,3)4/h9-10,12-15,28H,8,11H2,1-7H3,(H,29,30)
InChIKeyQZLQZDGZIVWVFM-UHFFFAOYSA-N
MW547.63 g/mol
LogP4.43
Rot. Bonds10

About tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate

tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate (PubChem CID 86685185) has the molecular formula C26H33N3O8S and a molecular weight of 547.63 g/mol. Its IUPAC name is tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
PubChem CID86685185
Molecular FormulaC26H33N3O8S
Molecular Weight547.63 g/mol
Exact Mass547.20
IUPAC Nametert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NS(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N3O8S/c1-8-36-20-10-9-18-17(11-16-12-21(33-5)24(35-7)22(13-16)34-6)14-27-15-19(18)23(20)28-38(31,32)29-25(30)37-26(2,3)4/h9-10,12-15,28H,8,11H2,1-7H3,(H,29,30)
InChIKeyQZLQZDGZIVWVFM-UHFFFAOYSA-N
XLogP4.43
TPSA134.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate with MolForge

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Related Compounds

(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
CID 135993789
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993762
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993811
methyl N-[[3-(aminomethyl)-4-ethoxyphenyl]sulfamoyl]carbamate
CID 114467010

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate (CID 86685185) is tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate is CCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3)cncc2c1NS(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate?
The InChIKey is QZLQZDGZIVWVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O8S/c1-8-36-20-10-9-18-17(11-16-12-21(33-5)24(35-7)22(13-16)34-6)14-27-15-19(18)23(20)28-38(31,32)29-25(30)37-26(2,3)4/h9-10,12-15,28H,8,11H2,1-7H3,(H,29,30).
What are the key properties of tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate?
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate has a molecular weight of 547.63 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate is sourced from PubChem (CID 86685185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).