[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate

C28H32ClFN6O4 — CID 66622614

IUPAC[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CCC(=O)N1CCNCC1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C28H32ClFN6O4/c1-35(27(38)33-17-21-7-4-8-23(30)26(21)29)22(9-10-25(37)36-13-11-31-12-14-36)18-40-28(39)34-24-15-19-5-2-3-6-20(19)16-32-24/h2-8,15-16,22,31H,9-14,17-18H2,1H3,(H,33,38)(H,32,34,39)
InChIKeyVPTALIRDEYAPHX-UHFFFAOYSA-N
MW571.05 g/mol
LogP4.00
Rot. Bonds9

About [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate

[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 66622614) has the molecular formula C28H32ClFN6O4 and a molecular weight of 571.05 g/mol. Its IUPAC name is [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
PubChem CID66622614
Molecular FormulaC28H32ClFN6O4
Molecular Weight571.05 g/mol
Exact Mass570.22
IUPAC Name[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)C(CCC(=O)N1CCNCC1)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C28H32ClFN6O4/c1-35(27(38)33-17-21-7-4-8-23(30)26(21)29)22(9-10-25(37)36-13-11-31-12-14-36)18-40-28(39)34-24-15-19-5-2-3-6-20(19)16-32-24/h2-8,15-16,22,31H,9-14,17-18H2,1H3,(H,33,38)(H,32,34,39)
InChIKeyVPTALIRDEYAPHX-UHFFFAOYSA-N
XLogP4.00
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.05
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[4-(3,3-dimethylbutanoyl)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 67890413
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-(1,3-benzothiazol-2-yl)carbamate
CID 87078590
[(2S)-2-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 147746514
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
methyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 66622174
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
4-[(4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoyl]piperazine-1-carboxylic acid
CID 69010006
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(4-cyclobutylpiperazin-1-yl)-5-oxopentyl] N-isoquinolin-3-ylcarbamate
CID 89414800
CID 159286031
CID 159286031
(4S)-4-[3-(2-chloro-3-fluorophenyl)propanoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)pentanoic acid
CID 157168195

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate (CID 66622614) is [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1Cl)C(CCC(=O)N1CCNCC1)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is VPTALIRDEYAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN6O4/c1-35(27(38)33-17-21-7-4-8-23(30)26(21)29)22(9-10-25(37)36-13-11-31-12-14-36)18-40-28(39)34-24-15-19-5-2-3-6-20(19)16-32-24/h2-8,15-16,22,31H,9-14,17-18H2,1H3,(H,33,38)(H,32,34,39).
What are the key properties of [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate?
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 571.05 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 66622614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).