1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone

C70H76ClN21O6 — CID 158668057

IUPAC1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3ccccc23)CC1
InChIInChI=1S/C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c1-14-5-4-6-17-11-19(15(2)29-23-21-22(26-12-25-21)27-13-28-23)30-24(20(14)17)33-18-7-9-31(10-8-18)16(3)32;1-13(29-22-20-21(26-11-25-20)27-12-28-22)18-10-15-4-3-5-17(24)19(15)23(30-18)33-16-6-8-31(9-7-16)14(2)32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)19-11-16-5-3-4-6-18(16)23(29-19)32-17-7-9-30(10-8-17)15(2)31/h4-6,11-13,15,18H,7-10H2,1-3H3,(H2,25,26,27,28,29);3-5,10-13,16H,6-9H2,1-2H3,(H2,25,26,27,28,29);3-6,11-14,17H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyIDPKDEUDUKYOLL-UHFFFAOYSA-N
MW1342.97 g/mol
LogP11.35
Rot. Bonds15

About 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone

1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone (PubChem CID 158668057) has the molecular formula C70H76ClN21O6 and a molecular weight of 1342.97 g/mol. Its IUPAC name is 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone
PubChem CID158668057
Molecular FormulaC70H76ClN21O6
Molecular Weight1342.97 g/mol
Exact Mass1341.60
IUPAC Name1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3ccccc23)CC1
InChIInChI=1S/C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c1-14-5-4-6-17-11-19(15(2)29-23-21-22(26-12-25-21)27-13-28-23)30-24(20(14)17)33-18-7-9-31(10-8-18)16(3)32;1-13(29-22-20-21(26-11-25-20)27-12-28-22)18-10-15-4-3-5-17(24)19(15)23(30-18)33-16-6-8-31(9-7-16)14(2)32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)19-11-16-5-3-4-6-18(16)23(29-19)32-17-7-9-30(10-8-17)15(2)31/h4-6,11-13,15,18H,7-10H2,1-3H3,(H2,25,26,27,28,29);3-5,10-13,16H,6-9H2,1-2H3,(H2,25,26,27,28,29);3-6,11-14,17H,7-10H2,1-2H3,(H2,24,25,26,27,28)
InChIKeyIDPKDEUDUKYOLL-UHFFFAOYSA-N
XLogP11.35
TPSA326.76 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.97
LogP ≤ 511.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[8-methyl-1-(1-methylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 49820690
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-fluoro-7H-purin-6-amine
CID 71142626
N-[1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 77937319
(S)-N-(2-(3-(1-(9H-purin-6-ylamino)ethyl)-8-chloroisoquinolin-1-yloxy)ethyl)acetamide
CID 57329932
N-[(1S)-1-[8-methyl-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 57329934
(S)-N-(1-(8-chloro-1-(1-isopropylpiperidin-4-yloxy)isoquinolin-3-yl)ethyl)-9H-purin-6-amine
CID 68749000
N-[1-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 68749004
methyl 2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
CID 68750282
(S)-methyl 2-(3-(1-(9H-purin-6-ylamino)ethyl)-8-chloroisoquinolin-1-yloxy)acetate
CID 68750285
N-[2-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 68751254
N-[2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]acetamide
CID 69080635

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone (CID 158668057) is 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone is CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(Cl)c23)CC1.CC(=O)N1CCC(Oc2nc(C(C)Nc3ncnc4nc[nH]c34)cc3ccccc23)CC1.
What is the InChIKey of 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is IDPKDEUDUKYOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c1-14-5-4-6-17-11-19(15(2)29-23-21-22(26-12-25-21)27-13-28-23)30-24(20(14)17)33-18-7-9-31(10-8-18)16(3)32;1-13(29-22-20-21(26-11-25-20)27-12-28-22)18-10-15-4-3-5-17(24)19(15)23(30-18)33-16-6-8-31(9-7-16)14(2)32;1-14(28-22-20-21(25-12-24-20)26-13-27-22)19-11-16-5-3-4-6-18(16)23(29-19)32-17-7-9-30(10-8-17)15(2)31/h4-6,11-13,15,18H,7-10H2,1-3H3,(H2,25,26,27,28,29);3-5,10-13,16H,6-9H2,1-2H3,(H2,25,26,27,28,29);3-6,11-14,17H,7-10H2,1-2H3,(H2,24,25,26,27,28).
What are the key properties of 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone?
1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 1342.97 g/mol, XLogP of 11.35, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;1-[4-[3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 158668057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).