2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane

C117H142N32O5S — CID 162071163

IUPAC2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
SMILESC.C.C.C.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCN(C)CC1.Cc1cccc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCN(C)CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12.S
InChIInChI=1S/C24H29N7O.C24H22N6O.C23H27N7O.C22H24N6O.C20H22N6O.4CH4.H2S/c1-4-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-7-5-6-15(2)20(16)24(32)31(19)17-8-10-30(3)11-9-17;1-14-6-4-9-18(10-14)30-19(11-17-8-5-7-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)30(23(31)19(14)16)17-7-9-29(3)10-8-17;1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21;1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19;;;;;/h5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,25,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28);5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27);5-11,13H,1-4H3,(H2,21,22,23,24,25);4*1H4;1H2/t;;;;13-;;;;;/m....0...../s1
InChIKeyZBCGARFVFOWWCW-RIUDPNQGSA-N
MW2108.71 g/mol
LogP22.32
Rot. Bonds21

About 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane

2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane (PubChem CID 162071163) has the molecular formula C117H142N32O5S and a molecular weight of 2108.71 g/mol. Its IUPAC name is 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane.

Molecular Properties

Compound Name2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
PubChem CID162071163
Molecular FormulaC117H142N32O5S
Molecular Weight2108.71 g/mol
Exact Mass2107.16
IUPAC Name2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane
SMILESC.C.C.C.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCN(C)CC1.Cc1cccc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCN(C)CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12.S
InChIInChI=1S/C24H29N7O.C24H22N6O.C23H27N7O.C22H24N6O.C20H22N6O.4CH4.H2S/c1-4-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-7-5-6-15(2)20(16)24(32)31(19)17-8-10-30(3)11-9-17;1-14-6-4-9-18(10-14)30-19(11-17-8-5-7-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)30(23(31)19(14)16)17-7-9-29(3)10-8-17;1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21;1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19;;;;;/h5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,25,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28);5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27);5-11,13H,1-4H3,(H2,21,22,23,24,25);4*1H4;1H2/t;;;;13-;;;;;/m....0...../s1
InChIKeyZBCGARFVFOWWCW-RIUDPNQGSA-N
XLogP22.32
TPSA448.93 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002108.71
LogP ≤ 522.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane with MolForge

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Related Compounds

2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 157162289
2-cyclobutyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008918
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 90131012
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008982
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(oxan-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one
CID 161406452
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-methyl-2-(2-piperidin-1-ylethyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 67950699
3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 159142038
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane?
The IUPAC name of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane (CID 162071163) is 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane.
What is the SMILES notation for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane?
The canonical SMILES for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane is C.C.C.C.CCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1C1CCN(C)CC1.Cc1cccc(-n2c(C(C)Nc3ncnc4nc[nH]c34)cc3cccc(C)c3c2=O)c1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCN(C)CC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4nc[nH]c34)n(C(C)C)c(=O)c12.S.
What is the InChIKey of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane?
The InChIKey is ZBCGARFVFOWWCW-RIUDPNQGSA-N. The full InChI is InChI=1S/C24H29N7O.C24H22N6O.C23H27N7O.C22H24N6O.C20H22N6O.4CH4.H2S/c1-4-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-7-5-6-15(2)20(16)24(32)31(19)17-8-10-30(3)11-9-17;1-14-6-4-9-18(10-14)30-19(11-17-8-5-7-15(2)20(17)24(30)31)16(3)29-23-21-22(26-12-25-21)27-13-28-23;1-14-5-4-6-16-11-18(15(2)28-22-20-21(25-12-24-20)26-13-27-22)30(23(31)19(14)16)17-7-9-29(3)10-8-17;1-13-6-5-7-15-10-17(28(22(29)18(13)15)16-8-3-4-9-16)14(2)27-21-19-20(24-11-23-19)25-12-26-21;1-11(2)26-15(8-14-7-5-6-12(3)16(14)20(26)27)13(4)25-19-17-18(22-9-21-17)23-10-24-19;;;;;/h5-7,12-14,17-18H,4,8-11H2,1-3H3,(H2,25,26,27,28,29);4-13,16H,1-3H3,(H2,25,26,27,28,29);4-6,11-13,15,17H,7-10H2,1-3H3,(H2,24,25,26,27,28);5-7,10-12,14,16H,3-4,8-9H2,1-2H3,(H2,23,24,25,26,27);5-11,13H,1-4H3,(H2,21,22,23,24,25);4*1H4;1H2/t;;;;13-;;;;;/m....0...../s1.
What are the key properties of 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane?
2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane has a molecular weight of 2108.71 g/mol, XLogP of 22.32, 21 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;methane;8-methyl-2-(3-methylphenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;sulfane is sourced from PubChem (CID 162071163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).