ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one

C113H126F3N15O16 — CID 158586768

About ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one

ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one (PubChem CID 158586768) has the molecular formula C113H126F3N15O16 and a molecular weight of 2007.33 g/mol. Its IUPAC name is ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one.

Molecular Properties

• Compound Name: ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one
• PubChem CID: 158586768
• Molecular Formula: C113H126F3N15O16
• Molecular Weight: 2007.33 g/mol
• Exact Mass: 2005.95
• IUPAC Name: ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one
• SMILES: CC1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C12)OCC4.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.COc1ccc2c(c1)c(C)c(C)n2CCc1ccc(C)nc1.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1.O=C1NC(c2ccccc2)(C(F)(F)F)OC2=NCCN12
• InChI: InChI=1S/C22H22O4.C19H22N2O.C16H20N4.C16H20N2O3.C15H18N2O4.C13H14N2O2.C12H10F3N3O2/c1-11-6-16-14(2-3-18-22(16)26-10-25-18)21-17(23)8-13-7-12-4-5-24-19(12)9-15(13)20(11)21;1-13-5-6-16(12-20-13)9-10-21-15(3)14(2)18-11-17(22-4)7-8-19(18)21;1-12-5-3-4-6-14(12)16-18-13(2)11-15(19-16)20-9-7-17-8-10-20;1-4-18-12-9-7-6-8-11(12)17-14-13(16(19)20-5-2)10(3)21-15(14)18;18-15(14-11-20-9-10-21-14)16-12-1-3-13(4-2-12)17-5-7-19-8-6-17;1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7;13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)18-7-6-16-10(18)20-11/h2-3,7,9,11,17,20-21,23H,4-6,8,10H2,1H3;5-8,11-12H,9-10H2,1-4H3;3-6,11,17H,7-10H2,1-2H3;6-9,14-15,17H,4-5H2,1-3H3;1-4,11H,5-10H2,(H,16,18);3-4,6-7,15H,5H2,1-2H3,(H,14,16);1-5H,6-7H2,(H,17,19)
• InChIKey: HTXRKUWPVABEBO-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 334.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.33
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The IUPAC name of ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one (CID 158586768) is ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one.

What is the SMILES notation for ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The canonical SMILES for ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one is CC1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C12)OCC4.CCOC(=O)C1=C(C)OC2C1Nc1ccccc1N2CC.COc1ccc2[nH]c3c(c2c1)CC(C)NC3=O.COc1ccc2c(c1)c(C)c(C)n2CCc1ccc(C)nc1.Cc1cc(N2CCNCC2)nc(-c2ccccc2C)n1.O=C(Nc1ccc(N2CCOCC2)cc1)C1=COCCO1.O=C1NC(c2ccccc2)(C(F)(F)F)OC2=NCCN12.

What is the InChIKey of ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

The InChIKey is HTXRKUWPVABEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4.C19H22N2O.C16H20N4.C16H20N2O3.C15H18N2O4.C13H14N2O2.C12H10F3N3O2/c1-11-6-16-14(2-3-18-22(16)26-10-25-18)21-17(23)8-13-7-12-4-5-24-19(12)9-15(13)20(11)21;1-13-5-6-16(12-20-13)9-10-21-15(3)14(2)18-11-17(22-4)7-8-19(18)21;1-12-5-3-4-6-14(12)16-18-13(2)11-15(19-16)20-9-7-17-8-10-20;1-4-18-12-9-7-6-8-11(12)17-14-13(16(19)20-5-2)10(3)21-15(14)18;18-15(14-11-20-9-10-21-14)16-12-1-3-13(4-2-12)17-5-7-19-8-6-17;1-7-5-10-9-6-8(17-2)3-4-11(9)15-12(10)13(16)14-7;13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)18-7-6-16-10(18)20-11/h2-3,7,9,11,17,20-21,23H,4-6,8,10H2,1H3;5-8,11-12H,9-10H2,1-4H3;3-6,11,17H,7-10H2,1-2H3;6-9,14-15,17H,4-5H2,1-3H3;1-4,11H,5-10H2,(H,16,18);3-4,6-7,15H,5H2,1-2H3,(H,14,16);1-5H,6-7H2,(H,17,19).

What are the key properties of ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one?

ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one has a molecular weight of 2007.33 g/mol, XLogP of 17.22, 14 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 9-ethyl-2-methyl-4,9a-dihydro-3aH-furo[3,2-b]quinoxaline-3-carboxylate;5-methoxy-2,3-dimethyl-1-[2-(6-methyl-3-pyridinyl)ethyl]indole;6-methoxy-3-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;4-methyl-2-(2-methylphenyl)-6-piperazin-1-ylpyrimidine;24-methyl-5,18,20-trioxahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2(10),3,8,14(22),15,17(21)-hexaen-12-ol;N-(4-morpholin-4-ylphenyl)-2,3-dihydro-1,4-dioxine-5-carboxamide;2-phenyl-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]oxadiazin-4-one is sourced from PubChem (CID 158586768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).