2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

C37H40N4O3 — CID 58789022

IUPAC2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2-c2cc(C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C37H40N4O3/c1-6-43-34-21-27(13-16-33(34)44-23(2)3)35(41-29-14-15-31-26(20-29)17-18-39-36(31)38)37(42)40-22-28-9-7-8-10-30(28)32-19-24(4)11-12-25(32)5/h7-21,23,35,41H,6,22H2,1-5H3,(H2,38,39)(H,40,42)
InChIKeyMELRDVYSBUXBCP-UHFFFAOYSA-N
MW588.75 g/mol
LogP7.76
Rot. Bonds11

About 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide

2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (PubChem CID 58789022) has the molecular formula C37H40N4O3 and a molecular weight of 588.75 g/mol. Its IUPAC name is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
PubChem CID58789022
Molecular FormulaC37H40N4O3
Molecular Weight588.75 g/mol
Exact Mass588.31
IUPAC Name2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide
SMILESCCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2-c2cc(C)ccc2C)ccc1OC(C)C
InChIInChI=1S/C37H40N4O3/c1-6-43-34-21-27(13-16-33(34)44-23(2)3)35(41-29-14-15-31-26(20-29)17-18-39-36(31)38)37(42)40-22-28-9-7-8-10-30(28)32-19-24(4)11-12-25(32)5/h7-21,23,35,41H,6,22H2,1-5H3,(H2,38,39)(H,40,42)
InChIKeyMELRDVYSBUXBCP-UHFFFAOYSA-N
XLogP7.76
TPSA98.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 57.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[2-(2-methylphenyl)phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 69274744
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
N-[2-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl]-2,2,2-trifluoro-N-methylacetamide
CID 87762211
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]-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-methylsulfanylacetamide;ethane
CID 142933175
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
2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-(2-hydroxyphenyl)sulfonylacetamide
CID 10007730
(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-N-[[3-(sulfamoylamino)phenyl]methyl]acetamide
CID 58789056
[3-[[[2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]methyl]phenyl] sulfamate
CID 15947809
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide (CID 58789022) is 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2-c2cc(C)ccc2C)ccc1OC(C)C.
What is the InChIKey of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
The InChIKey is MELRDVYSBUXBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3/c1-6-43-34-21-27(13-16-33(34)44-23(2)3)35(41-29-14-15-31-26(20-29)17-18-39-36(31)38)37(42)40-22-28-9-7-8-10-30(28)32-19-24(4)11-12-25(32)5/h7-21,23,35,41H,6,22H2,1-5H3,(H2,38,39)(H,40,42).
What are the key properties of 2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide?
2-[(1-aminoisoquinolin-6-yl)amino]-N-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide has a molecular weight of 588.75 g/mol, XLogP of 7.76, 11 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-[[2-(2,5-dimethylphenyl)phenyl]methyl]-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 58789022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).