[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate

C22H23ClN4O4 — CID 140542348

IUPAC[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(CC[C@@H](O)OC(=O)Nc1cc2ccccc2cn1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-27(21(29)25-14-17-8-4-5-9-18(17)23)11-10-20(28)31-22(30)26-19-12-15-6-2-3-7-16(15)13-24-19/h2-9,12-13,20,28H,10-11,14H2,1H3,(H,25,29)(H,24,26,30)/t20-/m0/s1
InChIKeyIWUSQMOUBMHFFS-FQEVSTJZSA-N
MW442.90 g/mol
LogP3.99
Rot. Bonds7

About [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate

[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate (PubChem CID 140542348) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
PubChem CID140542348
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate
SMILESCN(CC[C@@H](O)OC(=O)Nc1cc2ccccc2cn1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H23ClN4O4/c1-27(21(29)25-14-17-8-4-5-9-18(17)23)11-10-20(28)31-22(30)26-19-12-15-6-2-3-7-16(15)13-24-19/h2-9,12-13,20,28H,10-11,14H2,1H3,(H,25,29)(H,24,26,30)/t20-/m0/s1
InChIKeyIWUSQMOUBMHFFS-FQEVSTJZSA-N
XLogP3.99
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(2-chlorophenyl)methylcarbamoyl-methylamino]-5-(isoquinolin-3-ylcarbamoyloxy)-6-phenylhexanoic acid
CID 66622950
2-[(2-chlorophenyl)methylcarbamoyl-methylamino]butyl N-isoquinolin-3-ylcarbamate
CID 76654859
(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
2-chloro-3-[[[2-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]ethyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 67607180
[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
[(2R)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-pyridin-2-ylpropyl] N-isoquinolin-3-ylcarbamate
CID 66623039
3-[[2-[(2-chlorophenyl)methylamino]acetyl]amino]-N-isoquinolin-3-ylpropanamide
CID 174615679
[(2R)-2-[3-(2-chlorophenyl)propanoyl-methylamino]-6-hydroxyhexyl] N-isoquinolin-3-ylcarbamate
CID 153078575
(5S)-5-[3-(2-chlorophenyl)propanoyl-methylamino]-6-(isoquinolin-3-ylcarbamoyloxy)hexanoic acid
CID 149486389
N-[(2-chlorophenyl)methyl]acetamide;ethane;N-methylisoquinolin-3-amine;2-methylpropyl formate
CID 143763595

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate (CID 140542348) is [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate is CN(CC[C@@H](O)OC(=O)Nc1cc2ccccc2cn1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate?
The InChIKey is IWUSQMOUBMHFFS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-27(21(29)25-14-17-8-4-5-9-18(17)23)11-10-20(28)31-22(30)26-19-12-15-6-2-3-7-16(15)13-24-19/h2-9,12-13,20,28H,10-11,14H2,1H3,(H,25,29)(H,24,26,30)/t20-/m0/s1.
What are the key properties of [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate?
[(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate has a molecular weight of 442.90 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2-chlorophenyl)methylcarbamoyl-methylamino]-1-hydroxypropyl] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 140542348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).