N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide

C24H28ClFN4O4 — CID 90759231

IUPACN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCO)CONC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C24H28ClFN4O4/c1-17(32)30(27-14-19-8-4-10-22(26)23(19)25)21(9-5-13-31)16-34-28-24(33)29-12-11-18-6-2-3-7-20(18)15-29/h2-4,6-8,10-12,21,27,31H,5,9,13-16H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyZNIJIZDSWHPPFU-NRFANRHFSA-N
MW490.96 g/mol
LogP3.60
Rot. Bonds10

About N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide (PubChem CID 90759231) has the molecular formula C24H28ClFN4O4 and a molecular weight of 490.96 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide
PubChem CID90759231
Molecular FormulaC24H28ClFN4O4
Molecular Weight490.96 g/mol
Exact Mass490.18
IUPAC NameN-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide
SMILESCC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCO)CONC(=O)N1C=Cc2ccccc2C1
InChIInChI=1S/C24H28ClFN4O4/c1-17(32)30(27-14-19-8-4-10-22(26)23(19)25)21(9-5-13-31)16-34-28-24(33)29-12-11-18-6-2-3-7-20(18)15-29/h2-4,6-8,10-12,21,27,31H,5,9,13-16H2,1H3,(H,28,33)/t21-/m0/s1
InChIKeyZNIJIZDSWHPPFU-NRFANRHFSA-N
XLogP3.60
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.96
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide
CID 90730711
N-[(2R,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-1H-isoquinoline-2-carboxamide
CID 90708971
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,5-dimethylpiperazin-1-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
CID 91319824
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3R)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
CID 90875136
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[(3S)-3-methylpiperazin-1-yl]-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
CID 91482647
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-5-oxopentoxy]-1H-isoquinoline-2-carboxamide
CID 91366451
tert-butyl N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[(6-fluoro-1H-isoquinoline-2-carbonyl)amino]oxypropyl]carbamate
CID 90924350
N-[(2S,4R)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-4,5-dihydroxypentoxy]-6-methyl-2H-1,3-benzothiazole-3-carboxamide
CID 90988351
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-3-[bis(2-hydroxyethyl)amino]propoxy]-N-isoquinolin-3-ylformamide
CID 87078475
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5-oxopentoxy]-N-isoquinolin-3-ylformamide
CID 87078939
[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-phosphonooxyhexyl] N-(6-fluoroisoquinolin-3-yl)carbamate
CID 66622540
[(5S)-5-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-6-[(6-fluoroisoquinolin-3-yl)carbamoyloxy]hexyl] (2R)-2-amino-3-methylbutanoate
CID 66622635

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide (CID 90759231) is N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide is CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCCO)CONC(=O)N1C=Cc2ccccc2C1.
What is the InChIKey of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide?
The InChIKey is ZNIJIZDSWHPPFU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28ClFN4O4/c1-17(32)30(27-14-19-8-4-10-22(26)23(19)25)21(9-5-13-31)16-34-28-24(33)29-12-11-18-6-2-3-7-20(18)15-29/h2-4,6-8,10-12,21,27,31H,5,9,13-16H2,1H3,(H,28,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide?
N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide has a molecular weight of 490.96 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[acetyl-[(2-chloro-3-fluorophenyl)methylamino]amino]-5-hydroxypentoxy]-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 90759231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).