8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

C94H95N23O16 — CID 159772127

IUPAC8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.O=c1c2[nH]ncc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1.O=c1c2cccnc2c(-c2cccc([N+](=O)[O-])c2)nn1CC1CC1
InChIInChI=1S/C20H25NO4.C17H11N5O4.C17H14N4O3.C15H10N4O.C13H17N5O2.C12H18N4O2/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;23-16-15-14(10-18-19-15)20(12-7-4-8-13(9-12)22(25)26)17(24)21(16)11-5-2-1-3-6-11;22-17-14-5-2-8-18-16(14)15(19-20(17)10-11-6-7-11)12-3-1-4-13(9-12)21(23)24;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);1-10H,(H,18,19);1-5,8-9,11H,6-7,10H2;1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14)
InChIKeyNGGDQMNDOQIUOY-UHFFFAOYSA-N
MW1802.94 g/mol
LogP12.25
Rot. Bonds22

About 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one

8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (PubChem CID 159772127) has the molecular formula C94H95N23O16 and a molecular weight of 1802.94 g/mol. Its IUPAC name is 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.

Molecular Properties

Compound Name8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
PubChem CID159772127
Molecular FormulaC94H95N23O16
Molecular Weight1802.94 g/mol
Exact Mass1801.73
IUPAC Name8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.O=c1c2[nH]ncc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1.O=c1c2cccnc2c(-c2cccc([N+](=O)[O-])c2)nn1CC1CC1
InChIInChI=1S/C20H25NO4.C17H11N5O4.C17H14N4O3.C15H10N4O.C13H17N5O2.C12H18N4O2/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;23-16-15-14(10-18-19-15)20(12-7-4-8-13(9-12)22(25)26)17(24)21(16)11-5-2-1-3-6-11;22-17-14-5-2-8-18-16(14)15(19-20(17)10-11-6-7-11)12-3-1-4-13(9-12)21(23)24;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);1-10H,(H,18,19);1-5,8-9,11H,6-7,10H2;1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14)
InChIKeyNGGDQMNDOQIUOY-UHFFFAOYSA-N
XLogP12.25
TPSA521.24 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001802.94
LogP ≤ 512.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one 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-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;3-(3-nitrophenyl)-1-phenyl-7H-purine-2,6-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 159380084
8-amino-1,3-bis(cyclopropylmethyl)-2,7-dihydropurin-6-one;2-[4-[1-[3,4-bis(difluoromethoxy)phenyl]-2-(1-oxidopyridin-1-ium-4-yl)ethyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;1-butyl-3-propyl-7H-purine-2,6-dione;3-(3-nitrophenyl)-1-phenyl-7H-purine-2,6-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 162208909
4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one;2-cyclopropyl-4-[(3,5-dimethyl-4-pyridinyl)methoxy]-7-methoxy-1H-benzimidazole;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;N-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxy-3-(oxolan-3-yloxy)benzamide;ethyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylate;methyl 4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexene-1-carboxylate;methyl 4-cyano-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]cyclohexane-1-carboxylate;1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 158387484
8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-cyclopentyl-3-ethyl-6-(2-methylphenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;3-(3-cyclopentyloxy-4-methoxyphenyl)-N-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxamide;4-[(2S)-2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]pyridine;methyl 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate;N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
CID 159706608
3-[2-[3-(2-bicyclo[2.2.1]heptanyloxy)-4-methoxyphenyl]propyl]-1H-imidazol-2-one;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;N-[[4-methoxy-3-(oxolan-3-yloxy)phenyl]methyl]-3,5-dimethyl-1,2-oxazol-4-amine;methyl (3S,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate;3-(3-nitrophenyl)-1-phenyl-7H-purine-2,6-dione
CID 160650528

Frequently Asked Questions

What is the IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The IUPAC name of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one (CID 159772127) is 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one.
What is the SMILES notation for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The canonical SMILES for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is CCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1.Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1.O=c1c2[nH]cnc2c2cccnc2n1-c1ccccc1.O=c1c2[nH]ncc2n(-c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1.O=c1c2cccnc2c(-c2cccc([N+](=O)[O-])c2)nn1CC1CC1.
What is the InChIKey of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
The InChIKey is NGGDQMNDOQIUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4.C17H11N5O4.C17H14N4O3.C15H10N4O.C13H17N5O2.C12H18N4O2/c1-24-17-7-6-15(12-18(17)25-16-4-2-3-5-16)20(13-21)10-8-14(9-11-20)19(22)23;23-16-15-14(10-18-19-15)20(12-7-4-8-13(9-12)22(25)26)17(24)21(16)11-5-2-1-3-6-11;22-17-14-5-2-8-18-16(14)15(19-20(17)10-11-6-7-11)12-3-1-4-13(9-12)21(23)24;20-15-13-12(17-9-18-13)11-7-4-8-16-14(11)19(15)10-5-2-1-3-6-10;14-12-15-9-10(16-12)17(5-7-1-2-7)13(20)18(11(9)19)6-8-3-4-8;1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h6-7,12,14,16H,2-5,8-11H2,1H3,(H,22,23);1-10H,(H,18,19);1-5,8-9,11H,6-7,10H2;1-9H,(H,17,18);7-8H,1-6H2,(H3,14,15,16);8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one?
8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one has a molecular weight of 1802.94 g/mol, XLogP of 12.25, 22 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,3-bis(cyclopropylmethyl)-7H-purine-2,6-dione;1-butyl-3-propyl-7H-purine-2,6-dione;4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid;6-(cyclopropylmethyl)-8-(3-nitrophenyl)pyrido[2,3-d]pyridazin-5-one;4-(3-nitrophenyl)-6-phenyl-1H-pyrazolo[4,5-d]pyrimidine-5,7-dione;5-phenyl-3H-imidazo[4,5-c][1,8]naphthyridin-4-one is sourced from PubChem (CID 159772127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).