3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide

C29H31N5O6S — CID 10099674

IUPAC3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIInChI=1S/C29H31N5O6S/c1-4-39-25-16-19(8-11-24(25)40-17(2)3)26(33-21-9-10-23-18(14-21)12-13-32-27(23)30)29(36)34-41(37,38)22-7-5-6-20(15-22)28(31)35/h5-17,26,33H,4H2,1-3H3,(H2,30,32)(H2,31,35)(H,34,36)
InChIKeyXMYBUOHBAIWKLS-UHFFFAOYSA-N
MW577.66 g/mol
LogP3.76
Rot. Bonds11

About 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide

3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide (PubChem CID 10099674) has the molecular formula C29H31N5O6S and a molecular weight of 577.66 g/mol. Its IUPAC name is 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide.

Molecular Properties

Compound Name3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide
PubChem CID10099674
Molecular FormulaC29H31N5O6S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC Name3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=O)c2)ccc1OC(C)C
InChIInChI=1S/C29H31N5O6S/c1-4-39-25-16-19(8-11-24(25)40-17(2)3)26(33-21-9-10-23-18(14-21)12-13-32-27(23)30)29(36)34-41(37,38)22-7-5-6-20(15-22)28(31)35/h5-17,26,33H,4H2,1-3H3,(H2,30,32)(H2,31,35)(H,34,36)
InChIKeyXMYBUOHBAIWKLS-UHFFFAOYSA-N
XLogP3.76
TPSA175.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.66
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide?
The IUPAC name of 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide (CID 10099674) is 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide.
What is the SMILES notation for 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide?
The canonical SMILES for 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NS(=O)(=O)c2cccc(C(N)=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]sulfamoyl]benzamide?
The InChIKey is XMYBUOHBAIWKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O6S/c1-4-39-25-16-19(8-11-24(25)40-17(2)3)26(33-21-9-10-23-18(14-21)12-13-32-27(23)30)29(36)34-41(37,38)22-7-5-6-20(15-22)28(31)35/h5-17,26,33H,4H2,1-3H3,(H2,30,32)(H2,31,35)(H,34,36).
What are the key properties of 3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide?
3-[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide has a molecular weight of 577.66 g/mol, XLogP of 3.76, 11 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]sulfamoyl]benzamide is sourced from PubChem (CID 10099674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).