2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate

C23H25ClN4O3 — CID 76654859

IUPAC2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
SMILESCCC(COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-3-19(28(2)22(29)26-14-18-10-6-7-11-20(18)24)15-31-23(30)27-21-12-16-8-4-5-9-17(16)13-25-21/h4-13,19H,3,14-15H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyIADMMIDIFDJKFY-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.06
Rot. Bonds7

About 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate

2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate (PubChem CID 76654859) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
PubChem CID76654859
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
SMILESCCC(COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C23H25ClN4O3/c1-3-19(28(2)22(29)26-14-18-10-6-7-11-20(18)24)15-31-23(30)27-21-12-16-8-4-5-9-17(16)13-25-21/h4-13,19H,3,14-15H2,1-2H3,(H,26,29)(H,25,27,30)
InChIKeyIADMMIDIFDJKFY-UHFFFAOYSA-N
XLogP5.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[(3-chloro-2-fluorophenyl)methylcarbamoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 66622947
[(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
[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
CID 140542348
[2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-oxo-5-piperazin-1-ylpentyl] N-isoquinolin-3-ylcarbamate
CID 66622614
[(2S)-2-[(2-chlorophenyl)methylcarbamoyl-methylamino]-4-hydroxybutyl] 2-isoquinolin-3-ylacetate
CID 157275661
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
CID 66622950
disodium;[(2S,4S)-4-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-2-hydroxy-5-(isoquinolin-3-ylcarbamoyloxy)pentyl] phosphate
CID 66622512
ethyl 4-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-5-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]pentanoate
CID 76655133
[(2R,4R)-2-[(2,3-difluorophenyl)methylcarbamoyl-methylamino]-5-dimethoxyphosphoryloxy-4-hydroxypentyl] N-isoquinolin-3-ylcarbamate
CID 66622966

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate?
The IUPAC name of 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate (CID 76654859) is 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate?
The canonical SMILES for 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate is CCC(COC(=O)Nc1cc2ccccc2cn1)N(C)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate?
The InChIKey is IADMMIDIFDJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-3-19(28(2)22(29)26-14-18-10-6-7-11-20(18)24)15-31-23(30)27-21-12-16-8-4-5-9-17(16)13-25-21/h4-13,19H,3,14-15H2,1-2H3,(H,26,29)(H,25,27,30).
What are the key properties of 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate?
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate has a molecular weight of 440.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 76654859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).