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

C25H23N3O4 — CID 44527473

IUPACN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid
SMILESCOc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1.O=CO
InChIInChI=1S/C24H21N3O2.CH2O2/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;2-1-3/h3-14H,1-2H3,(H2,25,26)(H,27,28);1H,(H,2,3)
InChIKeyKLAZXQIQKAIPBR-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.82
Rot. Bonds4

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

N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid (PubChem CID 44527473) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid.

Molecular Properties

Compound NameN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid
PubChem CID44527473
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid
SMILESCOc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1.O=CO
InChIInChI=1S/C24H21N3O2.CH2O2/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;2-1-3/h3-14H,1-2H3,(H2,25,26)(H,27,28);1H,(H,2,3)
InChIKeyKLAZXQIQKAIPBR-UHFFFAOYSA-N
XLogP4.82
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;formic acid?
The IUPAC name of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid (CID 44527473) is N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid.
What is the SMILES notation for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid?
The canonical SMILES for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid is COc1cccc(-c2ccc3c(-c4cccc(NC(C)=O)c4)cnc(N)c3c2)c1.O=CO.
What is the InChIKey of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid?
The InChIKey is KLAZXQIQKAIPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2.CH2O2/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;2-1-3/h3-14H,1-2H3,(H2,25,26)(H,27,28);1H,(H,2,3).
What are the key properties of N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid?
N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid has a molecular weight of 429.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-amino-7-(3-methoxyphenyl)isoquinolin-4-yl]phenyl]acetamide;formic acid is sourced from PubChem (CID 44527473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).