8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

C159H177Cl2N25O29S4 — CID 172950960

About 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (PubChem CID 172950960) has the molecular formula C159H177Cl2N25O29S4 and a molecular weight of 3101.48 g/mol. Its IUPAC name is 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.

Molecular Properties

• Compound Name: 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
• PubChem CID: 172950960
• Molecular Formula: C159H177Cl2N25O29S4
• Molecular Weight: 3101.48 g/mol
• Exact Mass: 3098.14
• IUPAC Name: 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
• SMILES: CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21.COc1cc2cc(C(N)=NO)sc2cc1OC.COc1ccc(-c2csc(/C(N)=N/O)n2)cc1OC.COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1.COc1ccc([C@@H]2CC(=O)N(C(=O)NCc3cccnc3)N2C)cc1OC1CCCC1.Cc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2SSc2c(C)c(C)c(O)c(C)c2OC(=O)c2c(C)c(C)c(O)c(C)c2O)c(O)c(C)c1O.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1
• InChI: InChI=1S/C38H42O10S2.C29H36N6O2.C23H28N4O4.C18H18Cl2N2O3.C15H10N4O.C13H18N4O3.C12H13N3O3S.C11H12N2O3S/c1-13-15(3)27(39)21(9)31(43)25(13)37(45)47-33-23(11)29(41)17(5)19(7)35(33)49-50-36-20(8)18(6)30(42)24(12)34(36)48-38(46)26-14(2)16(4)28(40)22(10)32(26)44;1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18;1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-17-9-4-3-7(5-10(9)18-2)8-6-19-12(14-8)11(13)15-16;1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2/h39-44H,1-12H3;4-13,21,26H,14-20H2,1-3H3,(H,30,31);5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29);6-10,12H,2-5H2,1H3,(H,21,22,23);1-9H,(H,17,18);8H,4-7H2,1-3H3;3-6,16H,1-2H3,(H2,13,15);3-5,14H,1-2H3,(H2,12,13)/t;;19-;;;;;/m..0...../s1
• InChIKey: HDWJSGKNOULAEL-BTMSVYTASA-N
• XLogP: 26.69
• TPSA: 707.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 51
• Rotatable Bonds: 39
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3101.48
LogP ≤ 5	26.69
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?

The IUPAC name of 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (CID 172950960) is 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.

What is the SMILES notation for 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?

The canonical SMILES for 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(CCN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc21.COc1cc2cc(C(N)=NO)sc2cc1OC.COc1ccc(-c2csc(/C(N)=N/O)n2)cc1OC.COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC1CCCC1.COc1ccc([C@@H]2CC(=O)N(C(=O)NCc3cccnc3)N2C)cc1OC1CCCC1.Cc1c(C)c(C(=O)Oc2c(C)c(O)c(C)c(C)c2SSc2c(C)c(C)c(O)c(C)c2OC(=O)c2c(C)c(C)c(O)c(C)c2O)c(O)c(C)c1O.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.

What is the InChIKey of 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?

The InChIKey is HDWJSGKNOULAEL-BTMSVYTASA-N. The full InChI is InChI=1S/C38H42O10S2.C29H36N6O2.C23H28N4O4.C18H18Cl2N2O3.C15H10N4O.C13H18N4O3.C12H13N3O3S.C11H12N2O3S/c1-13-15(3)27(39)21(9)31(43)25(13)37(45)47-33-23(11)29(41)17(5)19(7)35(33)49-50-36-20(8)18(6)30(42)24(12)34(36)48-38(46)26-14(2)16(4)28(40)22(10)32(26)44;1-21(2)20-35-27-25(28(36)32(3)29(35)37)30-24(31-27)14-15-33-16-18-34(19-17-33)26(22-10-6-4-7-11-22)23-12-8-5-9-13-23;1-26-19(13-22(28)27(26)23(29)25-15-16-6-5-11-24-14-16)17-9-10-20(30-2)21(12-17)31-18-7-3-4-8-18;1-24-15-7-6-11(8-16(15)25-12-4-2-3-5-12)18(23)22-17-13(19)9-21-10-14(17)20;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20;1-17-9-4-3-7(5-10(9)18-2)8-6-19-12(14-8)11(13)15-16;1-15-7-3-6-4-10(11(12)13-14)17-9(6)5-8(7)16-2/h39-44H,1-12H3;4-13,21,26H,14-20H2,1-3H3,(H,30,31);5-6,9-12,14,18-19H,3-4,7-8,13,15H2,1-2H3,(H,25,29);6-10,12H,2-5H2,1H3,(H,21,22,23);1-9H,(H,17,18);8H,4-7H2,1-3H3;3-6,16H,1-2H3,(H2,13,15);3-5,14H,1-2H3,(H2,12,13)/t;;19-;;;;;/m..0...../s1.

What are the key properties of 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?

8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one has a molecular weight of 3101.48 g/mol, XLogP of 26.69, 39 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;3-cyclopentyloxy-N-(3,5-dichloro-4-pyridinyl)-4-methoxybenzamide;(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-methyl-5-oxo-N-(pyridin-3-ylmethyl)pyrazolidine-1-carboxamide;[2-[[2-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-4-hydroxy-3,5,6-trimethylphenyl]disulfanyl]-5-hydroxy-3,4,6-trimethylphenyl] 2,4-dihydroxy-3,5,6-trimethylbenzoate;4-(3,4-dimethoxyphenyl)-N'-hydroxy-1,3-thiazole-2-carboximidamide;3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione;N'-hydroxy-5,6-dimethoxy-1-benzothiophene-2-carboximidamide;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is sourced from PubChem (CID 172950960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).