7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

C18H22ClN3O3 — CID 24999315

IUPAC7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCN(C)CC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C18H22ClN3O3/c1-21(2)11-17(23)22-7-4-13(5-8-22)25-16-9-12-3-6-20-18(24)14(12)10-15(16)19/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,20,24)
InChIKeyRUKBYLKMUKEVEN-UHFFFAOYSA-N
MW363.85 g/mol
LogP2.11
Rot. Bonds4

About 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one

7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (PubChem CID 24999315) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
PubChem CID24999315
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
SMILESCN(C)CC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1
InChIInChI=1S/C18H22ClN3O3/c1-21(2)11-17(23)22-7-4-13(5-8-22)25-16-9-12-3-6-20-18(24)14(12)10-15(16)19/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,20,24)
InChIKeyRUKBYLKMUKEVEN-UHFFFAOYSA-N
XLogP2.11
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-6-[4-(dicyclopropylamino)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 58468127
6-[1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]piperidin-4-yl]oxy-7-chloro-2H-isoquinolin-1-one;7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one;7-chloro-6-[1-[(2S)-2-methylpentanoyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one;bis(7-chloro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxy-2H-isoquinolin-1-one);7-chloro-6-[1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 157133341
7-chloro-6-[4-cyclopropyl-4-(2-methylpropyl)cyclohexyl]oxy-2H-isoquinolin-1-one
CID 160536289
6-[4-[amino(cyclopropyl)methyl]-4-methylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44598996
6-(4-aminocyclohexyl)oxy-7-chloro-2H-isoquinolin-1-one;fluorobenzene
CID 143705642
6-[4-(1-aminopropyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one;anisole
CID 143916927
6-[4-[(S)-amino-(4-fluorophenyl)methyl]cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 44552965
7-chloro-6-[4-[1-(cyclopropylmethylamino)propyl]-4-ethylcyclohexyl]oxy-2H-isoquinolin-1-one
CID 67072683
6-[4-(2-aminopropyl)-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 58380989
7-chloro-6-[4-methyl-4-[1-(2-methylpropylamino)propyl]cyclohexyl]oxy-2H-isoquinolin-1-one
CID 163459251
6-[4-[(4-aminophenyl)methyl]-4-(4-fluorophenyl)cyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 142761831
6-[4-(3-amino-5-methylhexan-3-yl)-4-ethylcyclohexyl]oxy-7-chloro-2H-isoquinolin-1-one
CID 67329784

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one (CID 24999315) is 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is CN(C)CC(=O)N1CCC(Oc2cc3cc[nH]c(=O)c3cc2Cl)CC1.
What is the InChIKey of 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is RUKBYLKMUKEVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-21(2)11-17(23)22-7-4-13(5-8-22)25-16-9-12-3-6-20-18(24)14(12)10-15(16)19/h3,6,9-10,13H,4-5,7-8,11H2,1-2H3,(H,20,24).
What are the key properties of 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one?
7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 363.85 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 24999315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).