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

C29H32N4O3 — CID 10345244

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O3/c1-4-35-26-17-22(10-13-25(26)36-19(2)3)27(29(34)32-18-20-8-6-5-7-9-20)33-23-11-12-24-21(16-23)14-15-31-28(24)30/h5-17,19,27,33H,4,18H2,1-3H3,(H2,30,31)(H,32,34)
InChIKeyKOLZRJYVOYSZGO-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.47
Rot. Bonds10

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

2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 10345244) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID10345244
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C
InChIInChI=1S/C29H32N4O3/c1-4-35-26-17-22(10-13-25(26)36-19(2)3)27(29(34)32-18-20-8-6-5-7-9-20)33-23-11-12-24-21(16-23)14-15-31-28(24)30/h5-17,19,27,33H,4,18H2,1-3H3,(H2,30,31)(H,32,34)
InChIKeyKOLZRJYVOYSZGO-UHFFFAOYSA-N
XLogP5.47
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(Phenylsulfonyl)ethanamide
CID 69295008
(2r)-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-2-(Isoquinolin-6-Ylamino)-N-[(3-Sulfamoylphenyl)sulfonyl]ethanamide
CID 71627416
(2r)-2-[(1-Aminoisoquinolin-6-Yl)amino]-2-[3-Ethoxy-4-(Propan-2-Yloxy)phenyl]-N-(3-Sulfamoylbenzyl)ethanamide
CID 58788975
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(3-hydroxyphenyl)sulfonylacetamide
CID 10053298
N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(isoquinolin-6-ylamino)acetamide
CID 10098156
2-[(1-aminoisoquinolin-6-yl)amino]-N-(3-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10099038
3-[[2-[(1-Aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]sulfamoyl]benzamide
CID 10099674
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-hydroxyphenyl)sulfonylacetamide
CID 10325259
2-[(1-aminoisoquinolin-6-yl)amino]-N-(benzenesulfonyl)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10392348
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 10415115
2-[(1-aminoisoquinolin-6-yl)amino]-N-(4-aminophenyl)sulfonyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
CID 10460210
CID 11562716
CID 11562716

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 10345244) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is KOLZRJYVOYSZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-4-35-26-17-22(10-13-25(26)36-19(2)3)27(29(34)32-18-20-8-6-5-7-9-20)33-23-11-12-24-21(16-23)14-15-31-28(24)30/h5-17,19,27,33H,4,18H2,1-3H3,(H2,30,31)(H,32,34).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 484.60 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 10345244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).