N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide

C23H27N3O4 — CID 42879520

IUPACN-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CCCOC)c(=O)c2c1
InChIInChI=1S/C23H27N3O4/c1-4-20(27)25-15-10-11-16-18(14-15)23(28)26(12-7-13-29-2)22(24)21(16)17-8-5-6-9-19(17)30-3/h5-6,8-11,14H,4,7,12-13,24H2,1-3H3,(H,25,27)
InChIKeyRHHVGIALZBYRLT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.64
Rot. Bonds8

About N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide

N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide (PubChem CID 42879520) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide.

Molecular Properties

Compound NameN-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
PubChem CID42879520
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide
SMILESCCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CCCOC)c(=O)c2c1
InChIInChI=1S/C23H27N3O4/c1-4-20(27)25-15-10-11-16-18(14-15)23(28)26(12-7-13-29-2)22(24)21(16)17-8-5-6-9-19(17)30-3/h5-6,8-11,14H,4,7,12-13,24H2,1-3H3,(H,25,27)
InChIKeyRHHVGIALZBYRLT-UHFFFAOYSA-N
XLogP3.64
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide?
The IUPAC name of N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide (CID 42879520) is N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide?
The canonical SMILES for N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide is CCC(=O)Nc1ccc2c(-c3ccccc3OC)c(N)n(CCCOC)c(=O)c2c1.
What is the InChIKey of N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide?
The InChIKey is RHHVGIALZBYRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-20(27)25-15-10-11-16-18(14-15)23(28)26(12-7-13-29-2)22(24)21(16)17-8-5-6-9-19(17)30-3/h5-6,8-11,14H,4,7,12-13,24H2,1-3H3,(H,25,27).
What are the key properties of N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide?
N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide has a molecular weight of 409.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-4-(2-methoxyphenyl)-2-(3-methoxypropyl)-1-oxoisoquinolin-7-yl]propanamide is sourced from PubChem (CID 42879520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).