butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate

C19H26N2O3 — CID 12812963

IUPACbutyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cn(CCCN(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H26N2O3/c1-4-5-13-24-19(23)17-14-21(12-8-11-20(2)3)18(22)16-10-7-6-9-15(16)17/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
InChIKeyKJSHVZKMGNGCHS-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.91
Rot. Bonds8

About butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate

butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate (PubChem CID 12812963) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate
PubChem CID12812963
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namebutyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cn(CCCN(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H26N2O3/c1-4-5-13-24-19(23)17-14-21(12-8-11-20(2)3)18(22)16-10-7-6-9-15(16)17/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3
InChIKeyKJSHVZKMGNGCHS-UHFFFAOYSA-N
XLogP2.91
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
hexyl 1-methylindole-3-carboxylate
CID 135057842
2-(dimethylamino)ethyl 1-benzylindole-3-carboxylate
CID 657635
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
bis[4-[hexadecyl(methyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953144
bis[3-[methyl(tridecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139952628
bis[3-[methyl(undecyl)amino]propyl] benzene-1,2-dicarboxylate
CID 139953596
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
diicosyl benzene-1,2-dicarboxylate
CID 22491819
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate (CID 12812963) is butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate is CCCCOC(=O)c1cn(CCCN(C)C)c(=O)c2ccccc12.
What is the InChIKey of butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate?
The InChIKey is KJSHVZKMGNGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-4-5-13-24-19(23)17-14-21(12-8-11-20(2)3)18(22)16-10-7-6-9-15(16)17/h6-7,9-10,14H,4-5,8,11-13H2,1-3H3.
What are the key properties of butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate?
butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(dimethylamino)propyl]-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 12812963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).