[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate

C29H34ClFN6O4 — CID 146778638

IUPAC[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@](C)(CCCN1CCNCC1=O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C29H34ClFN6O4/c1-29(11-6-13-37-14-12-32-18-25(37)38,36(2)27(39)34-17-22-9-5-10-23(31)26(22)30)19-41-28(40)35-24-15-20-7-3-4-8-21(20)16-33-24/h3-5,7-10,15-16,32H,6,11-14,17-19H2,1-2H3,(H,34,39)(H,33,35,40)/t29-/m1/s1
InChIKeyRTFLXEQJKQUIKQ-GDLZYMKVSA-N
MW585.08 g/mol
LogP4.39
Rot. Bonds10

About [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate

[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate (PubChem CID 146778638) has the molecular formula C29H34ClFN6O4 and a molecular weight of 585.08 g/mol. Its IUPAC name is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate
PubChem CID146778638
Molecular FormulaC29H34ClFN6O4
Molecular Weight585.08 g/mol
Exact Mass584.23
IUPAC Name[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate
SMILESCN(C(=O)NCc1cccc(F)c1Cl)[C@](C)(CCCN1CCNCC1=O)COC(=O)Nc1cc2ccccc2cn1
InChIInChI=1S/C29H34ClFN6O4/c1-29(11-6-13-37-14-12-32-18-25(37)38,36(2)27(39)34-17-22-9-5-10-23(31)26(22)30)19-41-28(40)35-24-15-20-7-3-4-8-21(20)16-33-24/h3-5,7-10,15-16,32H,6,11-14,17-19H2,1-2H3,(H,34,39)(H,33,35,40)/t29-/m1/s1
InChIKeyRTFLXEQJKQUIKQ-GDLZYMKVSA-N
XLogP4.39
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-2-piperazin-1-ylpentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 87078638
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]hexyl] N-isoquinolin-3-ylcarbamate
CID 173001221
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
[(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
methyl 3-[(2S,3R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(isoquinolin-3-ylcarbamoyloxymethyl)thiiran-2-yl]propanoate
CID 163787167
[(3S)-3-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-(3-oxopropyl)thiiran-2-yl]methyl N-isoquinolin-3-ylcarbamate
CID 89204540
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-(1,3-dioxoisoindol-2-yl)pentyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622758
tert-butyl N-[(5S)-5-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl]carbamate
CID 149085090
(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]pent-4-enyl N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622139
[(2S)-2-[[2-[(2-chloro-3-fluorophenyl)methylamino]acetyl]amino]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentyl] N-isoquinolin-3-ylcarbamate
CID 90980143

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate (CID 146778638) is [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate is CN(C(=O)NCc1cccc(F)c1Cl)[C@](C)(CCCN1CCNCC1=O)COC(=O)Nc1cc2ccccc2cn1.
What is the InChIKey of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is RTFLXEQJKQUIKQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H34ClFN6O4/c1-29(11-6-13-37-14-12-32-18-25(37)38,36(2)27(39)34-17-22-9-5-10-23(31)26(22)30)19-41-28(40)35-24-15-20-7-3-4-8-21(20)16-33-24/h3-5,7-10,15-16,32H,6,11-14,17-19H2,1-2H3,(H,34,39)(H,33,35,40)/t29-/m1/s1.
What are the key properties of [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate?
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 585.08 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-2-methyl-5-(2-oxopiperazin-1-yl)pentyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 146778638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).