N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide

C24H21N3O2 — CID 44527474

IUPACN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide
SMILESCOc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1
InChIInChI=1S/C24H21N3O2/c1-15(28)27-19-7-3-6-18(11-19)23-14-26-24(25)22-13-17(9-10-21(22)23)16-5-4-8-20(12-16)29-2/h3-14H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyYWYAOHWEQGIYFA-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.12
Rot. Bonds4

About N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide

N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide (PubChem CID 44527474) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide
PubChem CID44527474
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC NameN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide
SMILESCOc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1
InChIInChI=1S/C24H21N3O2/c1-15(28)27-19-7-3-6-18(11-19)23-14-26-24(25)22-13-17(9-10-21(22)23)16-5-4-8-20(12-16)29-2/h3-14H,1-2H3,(H2,25,26)(H,27,28)
InChIKeyYWYAOHWEQGIYFA-UHFFFAOYSA-N
XLogP5.12
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide?
The IUPAC name of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide (CID 44527474) is N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide is COc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1.
What is the InChIKey of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide?
The InChIKey is YWYAOHWEQGIYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2/c1-15(28)27-19-7-3-6-18(11-19)23-14-26-24(25)22-13-17(9-10-21(22)23)16-5-4-8-20(12-16)29-2/h3-14H,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide?
N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide has a molecular weight of 383.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide is sourced from PubChem (CID 44527474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).