[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate

C22H32N2O4 — CID 23276985

IUPAC[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CNC(C)(C)C)COc1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C22H32N2O4/c1-6-7-12-20(25)28-16(13-23-22(2,3)4)15-27-19-14-24(5)21(26)18-11-9-8-10-17(18)19/h8-11,14,16,23H,6-7,12-13,15H2,1-5H3
InChIKeyJVEBBZKLLISZQU-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.41
Rot. Bonds9

About [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate

[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate (PubChem CID 23276985) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate
PubChem CID23276985
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate
SMILESCCCCC(=O)OC(CNC(C)(C)C)COc1cn(C)c(=O)c2ccccc12
InChIInChI=1S/C22H32N2O4/c1-6-7-12-20(25)28-16(13-23-22(2,3)4)15-27-19-14-24(5)21(26)18-11-9-8-10-17(18)19/h8-11,14,16,23H,6-7,12-13,15H2,1-5H3
InChIKeyJVEBBZKLLISZQU-UHFFFAOYSA-N
XLogP3.41
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[2-hydroxy-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropyl]azanium
CID 24849130
5-O-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 1-O-ethyl pentanedioate
CID 166812209
5-[3-(2-carboxy-4-oxochromen-5-yl)oxy-2-pentanoyloxypropoxy]-4-oxochromene-2-carboxylic acid
CID 170602343
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;hydrochloride
CID 142437723
(1-anilino-3-octadec-9-enoyloxypropan-2-yl) docos-13-enoate
CID 163027690
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-naphthalen-2-ylethyl pentanoate
CID 46886522
[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate;[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate;[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-acetyloxypropanoate;[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 162132884
(4-oxo-1,2,3-benzotriazin-3-yl)methyl pentanoate
CID 23770829
[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-acetyloxypropanoate;[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl] 2-hydroxypropanoate;[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-yl]oxy-1-oxopropan-2-yl] butanoate
CID 161269084
(2-pentanoyloxyphenyl) hexanoate
CID 90024108

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate?
The IUPAC name of [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate (CID 23276985) is [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate.
What is the SMILES notation for [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate?
The canonical SMILES for [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate is CCCCC(=O)OC(CNC(C)(C)C)COc1cn(C)c(=O)c2ccccc12.
What is the InChIKey of [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate?
The InChIKey is JVEBBZKLLISZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-6-7-12-20(25)28-16(13-23-22(2,3)4)15-27-19-14-24(5)21(26)18-11-9-8-10-17(18)19/h8-11,14,16,23H,6-7,12-13,15H2,1-5H3.
What are the key properties of [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate?
[1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate has a molecular weight of 388.51 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-(2-methyl-1-oxoisoquinolin-4-yl)oxypropan-2-yl] pentanoate is sourced from PubChem (CID 23276985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).