1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone

C21H21ClN4O2 — CID 170435557

IUPAC1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C21H21ClN4O2/c1-14(27)26-10-2-3-18(13-26)28-17-5-6-19-15(11-17)8-9-23-21(19)25-16-4-7-20(22)24-12-16/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyQMXBZDMPZWAIAH-GOSISDBHSA-N
MW396.88 g/mol
LogP4.42
Rot. Bonds4

About 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone

1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone (PubChem CID 170435557) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
PubChem CID170435557
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1
InChIInChI=1S/C21H21ClN4O2/c1-14(27)26-10-2-3-18(13-26)28-17-5-6-19-15(11-17)8-9-23-21(19)25-16-4-7-20(22)24-12-16/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyQMXBZDMPZWAIAH-GOSISDBHSA-N
XLogP4.42
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

trans-(1R,3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxycyclohexan-1-ol
CID 170614580
N-(6-chloro-3-pyridinyl)-6-phenoxyisoquinolin-1-amine
CID 170435766
1-[(6-chloro-3-pyridinyl)amino]-N-(2-methoxyethyl)isoquinoline-6-carboxamide
CID 170450422
N-(6-chloro-3-pyridinyl)-6-[2-(oxetan-3-yl)ethoxy]isoquinolin-1-amine
CID 170435778
N-(6-chloro-3-pyridinyl)-6-[(3-methyl-1,1-dioxothietan-3-yl)methoxy]isoquinolin-1-amine
CID 170614575
1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-3-(6-methyl-3-pyridinyl)urea
CID 10000211
4-[1-(1-acetylpiperidine-4-carbonyl)piperidin-3-yl]oxypyridine-2-carboxamide
CID 122256655
tert-butyl N-[(2S)-1-[(3R)-3-(1-chloroisoquinolin-6-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88918953
4-(1-butanoylpiperidin-3-yl)oxypyridine-2-carboxamide
CID 122256660
N-(6-chloro-3-pyridinyl)-6-[(cyclopropylmethyl-methyl-oxo-λ6-sulfanylidene)amino]isoquinolin-1-amine
CID 171404382
1-[(3S)-3-[1-chloro-4-(2-methylphenyl)isoquinolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167498375
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone (CID 170435557) is 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone is CC(=O)N1CCC[C@@H](Oc2ccc3c(Nc4ccc(Cl)nc4)nccc3c2)C1.
What is the InChIKey of 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is QMXBZDMPZWAIAH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-14(27)26-10-2-3-18(13-26)28-17-5-6-19-15(11-17)8-9-23-21(19)25-16-4-7-20(22)24-12-16/h4-9,11-12,18H,2-3,10,13H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone?
1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 396.88 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[(6-chloro-3-pyridinyl)amino]isoquinolin-6-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 170435557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).