6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate

C20H27N3O4 — CID 140542333

IUPAC6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCCCCOC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C20H27N3O4/c1-23(2)15-19(24)26-11-7-3-4-8-12-27-20(25)22-18-13-16-9-5-6-10-17(16)14-21-18/h5-6,9-10,13-14H,3-4,7-8,11-12,15H2,1-2H3,(H,21,22,25)
InChIKeyJYZSTMRAZBSTSK-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.45
Rot. Bonds10

About 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate

6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate (PubChem CID 140542333) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate
PubChem CID140542333
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCCCCCOC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C20H27N3O4/c1-23(2)15-19(24)26-11-7-3-4-8-12-27-20(25)22-18-13-16-9-5-6-10-17(16)14-21-18/h5-6,9-10,13-14H,3-4,7-8,11-12,15H2,1-2H3,(H,21,22,25)
InChIKeyJYZSTMRAZBSTSK-UHFFFAOYSA-N
XLogP3.45
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-dimethoxyphosphoryloxyhexyl N-isoquinolin-3-ylcarbamate
CID 66623056
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
3-(18-phenyloctadecylamino)propyl 2-(dimethylamino)acetate
CID 175484181
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
CID 66622114
(4-amino-3-methyl-4-oxobutyl) N-(6-fluoroisoquinolin-3-yl)carbamate
CID 91560550
N-isoquinolin-3-yl-2-methoxy-2-methylbutanamide
CID 138013916
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
1-(4-chloro-6-methylpyrimidin-2-yl)-3-isoquinolin-3-ylurea
CID 134284665

Frequently Asked Questions

What is the IUPAC name of 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate?
The IUPAC name of 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate (CID 140542333) is 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate.
What is the SMILES notation for 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate?
The canonical SMILES for 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCCCCCCOC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate?
The InChIKey is JYZSTMRAZBSTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-23(2)15-19(24)26-11-7-3-4-8-12-27-20(25)22-18-13-16-9-5-6-10-17(16)14-21-18/h5-6,9-10,13-14H,3-4,7-8,11-12,15H2,1-2H3,(H,21,22,25).
What are the key properties of 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate?
6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate has a molecular weight of 373.45 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isoquinolin-3-ylcarbamoyloxy)hexyl 2-(dimethylamino)acetate is sourced from PubChem (CID 140542333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).