2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C29H33N5O3 — CID 15947602

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIInChI=1S/C29H33N5O3/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)33-17-19-6-5-7-22(30)14-19)34-23-9-10-24-20(15-23)12-13-32-28(24)31/h5-16,18,27,34H,4,17,30H2,1-3H3,(H2,31,32)(H,33,35)
InChIKeySJFLHRNGOLSFPU-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.05
Rot. Bonds10

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 15947602) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID15947602
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C
InChIInChI=1S/C29H33N5O3/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)33-17-19-6-5-7-22(30)14-19)34-23-9-10-24-20(15-23)12-13-32-28(24)31/h5-16,18,27,34H,4,17,30H2,1-3H3,(H2,31,32)(H,33,35)
InChIKeySJFLHRNGOLSFPU-UHFFFAOYSA-N
XLogP5.05
TPSA124.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 15947602) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N)c2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is SJFLHRNGOLSFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-4-36-26-16-21(8-11-25(26)37-18(2)3)27(29(35)33-17-19-6-5-7-22(30)14-19)34-23-9-10-24-20(15-23)12-13-32-28(24)31/h5-16,18,27,34H,4,17,30H2,1-3H3,(H2,31,32)(H,33,35).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 499.62 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[(3-aminophenyl)methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 15947602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).