4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide

C128H144Cl3FN18O17 — CID 161415782

About 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide (PubChem CID 161415782) has the molecular formula C128H144Cl3FN18O17 and a molecular weight of 2332.03 g/mol. Its IUPAC name is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
• PubChem CID: 161415782
• Molecular Formula: C128H144Cl3FN18O17
• Molecular Weight: 2332.03 g/mol
• Exact Mass: 2329.00
• IUPAC Name: 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide
• SMILES: CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O.CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21.COc1cc2c(cc1OC)C1CN(C)CCC1N=C2c1ccc(NC(C)=O)cc1.COc1ccc(C2CNC(=O)NC2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C29H39N3O3.C23H27N3O3.C22H14Cl2FN3O3.C22H27N3O3.C18H24N2O3.C14H13ClN4O2/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5;1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11;1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3;5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);1-9,11,29H,10H2,(H,26,27,31);9-10,12,16,18H,3-8,11,13H2,1-2H3;4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21);3-6,8H,2,7H2,1H3,(H,16,17)/t24-,25-;;;16-,22-;11-,13+,16+;/m1..01./s1
• InChIKey: VWBJTOCLXVOYRE-JPSHUHOCSA-N
• XLogP: 22.78
• TPSA: 415.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2332.03
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide (CID 161415782) is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide.

What is the SMILES notation for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The canonical SMILES for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide is CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O.CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)C(C)C)cc1)=N[C@@H]1CCN(C)C[C@H]21.COc1cc2c(cc1OC)C1CN(C)CCC1N=C2c1ccc(NC(C)=O)cc1.COc1ccc(C2CNC(=O)NC2)cc1O[C@H]1C[C@@H]2CC[C@H]1C2.COc1ccc([C@@]2(C#N)CCC[C@H](c3nc(C)no3)C2)cc1OC1CCCC1.O=C(Nc1c(Cl)cncc1Cl)C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.

What is the InChIKey of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

The InChIKey is VWBJTOCLXVOYRE-JPSHUHOCSA-N. The full InChI is InChI=1S/C29H39N3O3.C23H27N3O3.C22H14Cl2FN3O3.C22H27N3O3.C18H24N2O3.C14H13ClN4O2/c1-8-35-27-15-22-23(16-26(27)34-7)28(30-25-13-14-31(6)17-24(22)25)20-9-11-21(12-10-20)29(33)32(18(2)3)19(4)5;1-14(27)24-16-7-5-15(6-8-16)23-18-12-22(29-4)21(28-3)11-17(18)19-13-26(2)10-9-20(19)25-23;23-17-8-26-9-18(24)20(17)27-22(31)21(30)16-11-28(10-12-1-3-13(25)4-2-12)19-6-5-14(29)7-15(16)19;1-15-24-21(28-25-15)16-6-5-11-22(13-16,14-23)17-9-10-19(26-2)20(12-17)27-18-7-3-4-8-18;1-22-15-5-4-12(14-9-19-18(21)20-10-14)8-17(15)23-16-7-11-2-3-13(16)6-11;1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h9-12,15-16,18-19,24-25H,8,13-14,17H2,1-7H3;5-8,11-12,19-20H,9-10,13H2,1-4H3,(H,24,27);1-9,11,29H,10H2,(H,26,27,31);9-10,12,16,18H,3-8,11,13H2,1-2H3;4-5,8,11,13-14,16H,2-3,6-7,9-10H2,1H3,(H2,19,20,21);3-6,8H,2,7H2,1H3,(H,16,17)/t24-,25-;;;16-,22-;11-,13+,16+;/m1..01./s1.

What are the key properties of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide?

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide has a molecular weight of 2332.03 g/mol, XLogP of 22.78, 28 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N,N-di(propan-2-yl)benzamide;5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one;3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dione;cis-(1R,3S)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexane-1-carbonitrile;N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]-2-oxoacetamide;N-[4-(8,9-dimethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]acetamide is sourced from PubChem (CID 161415782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).