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

C94H103ClN28O8 — CID 158735564

IUPAC1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;bis(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(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/2C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c2*1-14-5-4-6-17-11-19(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/h2*4-6,11-13,15,18H,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)
InChIKeyILQCVBPBGOLTJR-UHFFFAOYSA-N
MW1788.50 g/mol
LogP15.13
Rot. Bonds20

About 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;bis(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;bis(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 158735564) has the molecular formula C94H103ClN28O8 and a molecular weight of 1788.50 g/mol. Its IUPAC name is 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;bis(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;bis(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 CID158735564
Molecular FormulaC94H103ClN28O8
Molecular Weight1788.50 g/mol
Exact Mass1786.82
IUPAC Name1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;bis(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(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/2C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c2*1-14-5-4-6-17-11-19(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/h2*4-6,11-13,15,18H,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)
InChIKeyILQCVBPBGOLTJR-UHFFFAOYSA-N
XLogP15.13
TPSA435.68 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.50
LogP ≤ 515.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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

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Related Compounds

(S)-N-(2-(3-(1-(9H-purin-6-ylamino)ethyl)-8-chloroisoquinolin-1-yloxy)ethyl)acetamide
CID 57329932
(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
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
N-[2-[8-chloro-1-(1-propan-2-ylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69080642
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-(4-methylpiperazin-1-yl)ethanone
CID 69097650
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-morpholin-4-ylethanone
CID 69097651
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-1-pyrrolidin-1-ylethanone
CID 69097652
1-[2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyethyl]-3-methylurea
CID 69097697
N-[(1S)-1-[8-chloro-1-(2-pyrrolidin-1-ylethoxy)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 69097706
2-[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxy-N-methylacetamide
CID 69098276

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;bis(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;bis(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 158735564) is 1-[4-[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxypiperidin-1-yl]ethanone;bis(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;bis(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;bis(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(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;bis(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 ILQCVBPBGOLTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H27N7O2.C23H24ClN7O2.C23H25N7O2/c2*1-14-5-4-6-17-11-19(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/h2*4-6,11-13,15,18H,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;bis(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;bis(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 1788.50 g/mol, XLogP of 15.13, 20 rotatable bonds, 8 hydrogen bond donors, and 28 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;bis(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 158735564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).