[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate

C29H33N5O6S — CID 15947809

IUPAC[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(OS(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C29H33N5O6S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40-41(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)
InChIKeyUEZWSCIXHMIAOU-UHFFFAOYSA-N
MW579.68 g/mol
LogP4.05
Rot. Bonds12

About [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate

[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate (PubChem CID 15947809) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
PubChem CID15947809
Molecular FormulaC29H33N5O6S
Molecular Weight579.68 g/mol
Exact Mass579.22
IUPAC Name[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(OS(N)(=O)=O)c2)ccc1OC(C)C
InChIInChI=1S/C29H33N5O6S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40-41(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)
InChIKeyUEZWSCIXHMIAOU-UHFFFAOYSA-N
XLogP4.05
TPSA167.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.68
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 58789056
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[3-(carbamoylamino)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 15948165
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69276118
N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 87699540
methyl N-[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 69273594
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-phenylethylsulfamoyl)phenyl]methyl]acetamide
CID 15947517
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69273380
2-[2-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]ethyl]benzamide
CID 90783468
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-methylsulfanylacetamide;ethane
CID 142933175
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-[benzyl(methyl)sulfamoyl]phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 69273659
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 58789022

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate?
The IUPAC name of [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate (CID 15947809) is [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate.
What is the SMILES notation for [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate?
The canonical SMILES for [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(OS(N)(=O)=O)c2)ccc1OC(C)C.
What is the InChIKey of [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate?
The InChIKey is UEZWSCIXHMIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40-41(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37).
What are the key properties of [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate?
[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate has a molecular weight of 579.68 g/mol, XLogP of 4.05, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate is sourced from PubChem (CID 15947809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).