[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate

C26H30ClN3O4 — CID 153078575

IUPAC[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1ccccc1Cl)[C@H](CCCCO)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C26H30ClN3O4/c1-30(25(32)14-13-19-8-4-5-12-23(19)27)22(11-6-7-15-31)18-34-26(33)29-24-16-20-9-2-3-10-21(20)17-28-24/h2-5,8-10,12,16-17,22,31H,6-7,11,13-15,18H2,1H3,(H,28,29,33)/t22-/m1/s1
InChIKeyVMUUORRPGHCMJX-JOCHJYFZSA-N
MW484.00 g/mol
LogP5.06
Rot. Bonds11

About [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate

[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate (PubChem CID 153078575) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
PubChem CID153078575
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)CCc1ccccc1Cl)[C@H](CCCCO)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C26H30ClN3O4/c1-30(25(32)14-13-19-8-4-5-12-23(19)27)22(11-6-7-15-31)18-34-26(33)29-24-16-20-9-2-3-10-21(20)17-28-24/h2-5,8-10,12,16-17,22,31H,6-7,11,13-15,18H2,1H3,(H,28,29,33)/t22-/m1/s1
InChIKeyVMUUORRPGHCMJX-JOCHJYFZSA-N
XLogP5.06
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2S)-4-(4-acetylpiperazin-1-yl)-2-[3-(2-chlorophenyl)propanoyl-methylamino]butyl] N-isoquinolin-3-ylcarbamate
CID 149210178
methyl (5S)-5-[3-(3-chloro-2-fluorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoate
CID 158816121
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methyl (4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoate
CID 162184968
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 152940893
[(2S)-5-amino-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]pentyl] N-isoquinolin-3-ylcarbamate
CID 158113513
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195
[(2S)-2-[3-(2,3-difluorophenyl)propanoyl-methylamino]-6-hydroxy-6-methylheptyl] N-isoquinolin-3-ylcarbamate
CID 157093567
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-3-(2-hydroxyethylamino)propyl] N-isoquinolin-3-ylcarbamate
CID 147705452
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147396684
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-4,4-difluoro-5-hydroxypentyl] N-isoquinolin-3-ylcarbamate;methane
CID 161271539
[(2R)-9-(2-chlorophenyl)-3-methyl-6-oxo-2-propan-2-ylnonyl] N-isoquinolin-3-ylcarbamate
CID 143764186

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate (CID 153078575) is [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)CCc1ccccc1Cl)[C@H](CCCCO)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is VMUUORRPGHCMJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c1-30(25(32)14-13-19-8-4-5-12-23(19)27)22(11-6-7-15-31)18-34-26(33)29-24-16-20-9-2-3-10-21(20)17-28-24/h2-5,8-10,12,16-17,22,31H,6-7,11,13-15,18H2,1H3,(H,28,29,33)/t22-/m1/s1.
What are the key properties of [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate?
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 484.00 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 153078575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).