N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide

C17H15N3O3 — CID 172653640

IUPACN-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(N)cc3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-23-13-8-6-11(7-9-13)16(21)19-20-15(18)10-12-4-2-3-5-14(12)17(20)22/h2-10H,18H2,1H3,(H,19,21)
InChIKeyDFQUEKUSZGCABQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.98
Rot. Bonds3

About N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide

N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide (PubChem CID 172653640) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide
PubChem CID172653640
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC NameN-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nn2c(N)cc3ccccc3c2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-23-13-8-6-11(7-9-13)16(21)19-20-15(18)10-12-4-2-3-5-14(12)17(20)22/h2-10H,18H2,1H3,(H,19,21)
InChIKeyDFQUEKUSZGCABQ-UHFFFAOYSA-N
XLogP1.98
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide?
The IUPAC name of N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide (CID 172653640) is N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide.
What is the SMILES notation for N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide?
The canonical SMILES for N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)Nn2c(N)cc3ccccc3c2=O)cc1.
What is the InChIKey of N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide?
The InChIKey is DFQUEKUSZGCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-13-8-6-11(7-9-13)16(21)19-20-15(18)10-12-4-2-3-5-14(12)17(20)22/h2-10H,18H2,1H3,(H,19,21).
What are the key properties of N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide?
N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide has a molecular weight of 309.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-oxoisoquinolin-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 172653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).