[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate

C26H28F2N4O5 — CID 66622114

IUPAC[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
SMILESCC(=O)OCCCC(COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C26H28F2N4O5/c1-17(33)32(30-15-21-9-5-11-23(27)25(21)28)22(10-6-12-36-18(2)34)16-37-26(35)31-24-13-19-7-3-4-8-20(19)14-29-24/h3-5,7-9,11,13-14,22,30H,6,10,12,15-16H2,1-2H3,(H,29,31,35)
InChIKeyAGVHTALLQUGRJM-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.33
Rot. Bonds11

About [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate

[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate (PubChem CID 66622114) has the molecular formula C26H28F2N4O5 and a molecular weight of 514.53 g/mol. Its IUPAC name is [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate.

Molecular Properties

Compound Name[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
PubChem CID66622114
Molecular FormulaC26H28F2N4O5
Molecular Weight514.53 g/mol
Exact Mass514.20
IUPAC Name[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate
SMILESCC(=O)OCCCC(COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1F)C(C)=O
InChIInChI=1S/C26H28F2N4O5/c1-17(33)32(30-15-21-9-5-11-23(27)25(21)28)22(10-6-12-36-18(2)34)16-37-26(35)31-24-13-19-7-3-4-8-20(19)14-29-24/h3-5,7-9,11,13-14,22,30H,6,10,12,15-16H2,1-2H3,(H,29,31,35)
InChIKeyAGVHTALLQUGRJM-UHFFFAOYSA-N
XLogP4.33
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-isoquinolin-3-ylcarbamate
CID 66622211
2-[(2,3-difluorophenyl)methyl-methylamino]pentyl N-isoquinolin-3-ylcarbamate
CID 123253820
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 140542293
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(2-dimethoxyphosphoryloxyethylcarbamoylamino)pentyl] N-isoquinolin-3-ylcarbamate
CID 66622717
[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
CID 66622635
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622540
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622407
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 89414800
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 140542306
(5S)-5-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-6-[[5-(trifluoromethyl)-1,2-oxazol-3-yl]carbamoyloxy]hexanoic acid
CID 66623337
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate?
The IUPAC name of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate (CID 66622114) is [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate.
What is the SMILES notation for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate?
The canonical SMILES for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate is CC(=O)OCCCC(COC(=O)Nc1cc2ccccc2cn1)N(NCc1cccc(F)c1F)C(C)=O.
What is the InChIKey of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate?
The InChIKey is AGVHTALLQUGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O5/c1-17(33)32(30-15-21-9-5-11-23(27)25(21)28)22(10-6-12-36-18(2)34)16-37-26(35)31-24-13-19-7-3-4-8-20(19)14-29-24/h3-5,7-9,11,13-14,22,30H,6,10,12,15-16H2,1-2H3,(H,29,31,35).
What are the key properties of [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate?
[4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate has a molecular weight of 514.53 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] acetate is sourced from PubChem (CID 66622114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).