7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide

C61H53N19O18 — CID 158208506

IUPAC7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide
SMILESCn1c(=O)c2c(nc(/C=C\N=C\c3nc4c(c(=O)n(C)c(=O)n4C)n3O)n2N)n(C)c1=O.O=C(Cc1ccc2c(c1)OCO2)c1cn(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc12.O=NN(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H19NO6.C18H16N8O7.C17H18N10O5/c28-21(9-16-5-7-22-24(10-16)32-14-30-22)19-13-27(20-4-2-1-3-18(19)20)26(29)12-17-6-8-23-25(11-17)33-15-31-23;27-17(21-19-9-13-3-1-5-15(7-13)25(30)31)11-24(23-29)12-18(28)22-20-10-14-4-2-6-16(8-14)26(32)33;1-22-12-10(14(28)24(3)16(22)30)26(18)8(20-12)5-6-19-7-9-21-13-11(27(9)32)15(29)25(4)17(31)23(13)2/h1-8,10-11,13H,9,12,14-15H2;1-10H,11-12H2,(H,21,27)(H,22,28);5-7,32H,18H2,1-4H3/b;19-9-,20-10+;6-5-,19-7+
InChIKeyBAWZWJLXRVXPAX-ZCOFNSOLSA-N
MW1340.21 g/mol
LogP2.72
Rot. Bonds19

About 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide

7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide (PubChem CID 158208506) has the molecular formula C61H53N19O18 and a molecular weight of 1340.21 g/mol. Its IUPAC name is 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide.

Molecular Properties

Compound Name7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide
PubChem CID158208506
Molecular FormulaC61H53N19O18
Molecular Weight1340.21 g/mol
Exact Mass1339.38
IUPAC Name7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide
SMILESCn1c(=O)c2c(nc(/C=C\N=C\c3nc4c(c(=O)n(C)c(=O)n4C)n3O)n2N)n(C)c1=O.O=C(Cc1ccc2c(c1)OCO2)c1cn(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc12.O=NN(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H19NO6.C18H16N8O7.C17H18N10O5/c28-21(9-16-5-7-22-24(10-16)32-14-30-22)19-13-27(20-4-2-1-3-18(19)20)26(29)12-17-6-8-23-25(11-17)33-15-31-23;27-17(21-19-9-13-3-1-5-15(7-13)25(30)31)11-24(23-29)12-18(28)22-20-10-14-4-2-6-16(8-14)26(32)33;1-22-12-10(14(28)24(3)16(22)30)26(18)8(20-12)5-6-19-7-9-21-13-11(27(9)32)15(29)25(4)17(31)23(13)2/h1-8,10-11,13H,9,12,14-15H2;1-10H,11-12H2,(H,21,27)(H,22,28);5-7,32H,18H2,1-4H3/b;19-9-,20-10+;6-5-,19-7+
InChIKeyBAWZWJLXRVXPAX-ZCOFNSOLSA-N
XLogP2.72
TPSA460.11 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.21
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide 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

8-amino-9-methyl-1H-purin-6-one;1-methylbenzimidazole;7-methyl-3H-imidazo[4,5-d]triazin-4-one;1-methylindole-3-carbaldehyde;1-methyl-2-nitrobenzene;1-methyl-5-nitrobenzimidazole;1-methyl-6-nitrobenzimidazole;1-methyl-7-nitrobenzimidazole;5-methyl-6-nitro-1,3-benzodioxole;1-methyl-4-nitroimidazole;1-methyl-5-nitroindole;1-methyl-7-nitroindole;1-methyl-4-nitropyrazole;1-methyl-3-nitropyrrole;9-methyl-1H-purin-6-one;9-methyl-3H-purin-2-one;1-methylpyrrolo[2,3-b]pyridine;3-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 157900636
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-methyl-1,2-oxazole-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]pyridazine-4-carboxamide
CID 159673816
2-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylindazol-6-yl)methyl]acetamide;N-(1H-indazol-6-ylmethyl)-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;N-(1H-indol-6-ylmethyl)-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;N-[(3-methyl-1,2-benzoxazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;N-[(3-methyl-2H-indazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;N-[(1-methylindazol-6-yl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-2-ylethylamino)pyrazin-1-yl]acetamide;2-[6-methyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-6-yl)methyl]acetamide
CID 159783527

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide?
The IUPAC name of 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide (CID 158208506) is 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide.
What is the SMILES notation for 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide?
The canonical SMILES for 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide is Cn1c(=O)c2c(nc(/C=C\N=C\c3nc4c(c(=O)n(C)c(=O)n4C)n3O)n2N)n(C)c1=O.O=C(Cc1ccc2c(c1)OCO2)c1cn(C(=O)Cc2ccc3c(c2)OCO3)c2ccccc12.O=NN(CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1)CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide?
The InChIKey is BAWZWJLXRVXPAX-ZCOFNSOLSA-N. The full InChI is InChI=1S/C26H19NO6.C18H16N8O7.C17H18N10O5/c28-21(9-16-5-7-22-24(10-16)32-14-30-22)19-13-27(20-4-2-1-3-18(19)20)26(29)12-17-6-8-23-25(11-17)33-15-31-23;27-17(21-19-9-13-3-1-5-15(7-13)25(30)31)11-24(23-29)12-18(28)22-20-10-14-4-2-6-16(8-14)26(32)33;1-22-12-10(14(28)24(3)16(22)30)26(18)8(20-12)5-6-19-7-9-21-13-11(27(9)32)15(29)25(4)17(31)23(13)2/h1-8,10-11,13H,9,12,14-15H2;1-10H,11-12H2,(H,21,27)(H,22,28);5-7,32H,18H2,1-4H3/b;19-9-,20-10+;6-5-,19-7+.
What are the key properties of 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide?
7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide has a molecular weight of 1340.21 g/mol, XLogP of 2.72, 19 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-[(Z)-2-[(7-hydroxy-1,3-dimethyl-2,6-dioxopurin-8-yl)methylideneamino]ethenyl]-1,3-dimethylpurine-2,6-dione;2-(1,3-benzodioxol-5-yl)-1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]indol-3-yl]ethanone;N-[(E)-(3-nitrophenyl)methylideneamino]-2-[[2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-nitrosoamino]acetamide is sourced from PubChem (CID 158208506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).