[2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile

C140H195N11O29 — CID 161051244

About [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile

[2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile (PubChem CID 161051244) has the molecular formula C140H195N11O29 and a molecular weight of 2496.15 g/mol. Its IUPAC name is [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile.

Molecular Properties

• Compound Name: [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile
• PubChem CID: 161051244
• Molecular Formula: C140H195N11O29
• Molecular Weight: 2496.15 g/mol
• Exact Mass: 2494.41
• IUPAC Name: [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile
• SMILES: C.C.C.C.C.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N([C@H]1CCC[C@@H]1OCc1ccccc1)C2.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N([C@H]1CCC[C@@H]1OCc1ccccc1)C2.CCC(CC)(COC(=O)COC)C(=O)C(=O)N1C2CCCC1C(=O)N(CCCCc1ccccc1)C2.CCOC1C2CCCC(C(=O)N1Cc1ccc(OC)cc1)N2C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1.COc1ccc(CN2C(=O)C3CCCC(C2C#N)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C28H34N2O8.C28H40N2O6.C27H29N3O7.2C26H36N2O4.5CH4/c1-6-38-28-21-9-7-8-20(26(32)29(28)16-17-10-12-19(34-2)13-11-17)30(21)27(33)24(31)18-14-22(35-3)25(37-5)23(15-18)36-4;1-4-28(5-2,20-36-24(31)19-35-3)25(32)27(34)30-22-15-11-16-23(30)26(33)29(18-22)17-10-9-14-21-12-7-6-8-13-21;1-34-18-10-8-16(9-11-18)15-29-21(14-28)19-6-5-7-20(26(29)32)30(19)27(33)24(31)17-12-22(35-2)25(37-4)23(13-17)36-3;2*1-4-26(2,3)23(29)25(31)28-19-12-8-14-21(28)24(30)27(16-19)20-13-9-15-22(20)32-17-18-10-6-5-7-11-18;;;;;/h10-15,20-21,28H,6-9,16H2,1-5H3;6-8,12-13,22-23H,4-5,9-11,14-20H2,1-3H3;8-13,19-21H,5-7,15H2,1-4H3;2*5-7,10-11,19-22H,4,8-9,12-17H2,1-3H3;5*1H4/t;;;2*19?,20-,21?,22-;;;;;/m...00...../s1
• InChIKey: UCDZNEJODNYLGI-QBCJCBIFSA-N
• XLogP: 19.44
• TPSA: 449.30 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.15
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile?

The IUPAC name of [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile (CID 161051244) is [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile.

What is the SMILES notation for [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile?

The canonical SMILES for [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile is C.C.C.C.C.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N([C@H]1CCC[C@@H]1OCc1ccccc1)C2.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C(=O)N([C@H]1CCC[C@@H]1OCc1ccccc1)C2.CCC(CC)(COC(=O)COC)C(=O)C(=O)N1C2CCCC1C(=O)N(CCCCc1ccccc1)C2.CCOC1C2CCCC(C(=O)N1Cc1ccc(OC)cc1)N2C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1.COc1ccc(CN2C(=O)C3CCCC(C2C#N)N3C(=O)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1.

What is the InChIKey of [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile?

The InChIKey is UCDZNEJODNYLGI-QBCJCBIFSA-N. The full InChI is InChI=1S/C28H34N2O8.C28H40N2O6.C27H29N3O7.2C26H36N2O4.5CH4/c1-6-38-28-21-9-7-8-20(26(32)29(28)16-17-10-12-19(34-2)13-11-17)30(21)27(33)24(31)18-14-22(35-3)25(37-5)23(15-18)36-4;1-4-28(5-2,20-36-24(31)19-35-3)25(32)27(34)30-22-15-11-16-23(30)26(33)29(18-22)17-10-9-14-21-12-7-6-8-13-21;1-34-18-10-8-16(9-11-18)15-29-21(14-28)19-6-5-7-20(26(29)32)30(19)27(33)24(31)17-12-22(35-2)25(37-4)23(13-17)36-3;2*1-4-26(2,3)23(29)25(31)28-19-12-8-14-21(28)24(30)27(16-19)20-13-9-15-22(20)32-17-18-10-6-5-7-11-18;;;;;/h10-15,20-21,28H,6-9,16H2,1-5H3;6-8,12-13,22-23H,4-5,9-11,14-20H2,1-3H3;8-13,19-21H,5-7,15H2,1-4H3;2*5-7,10-11,19-22H,4,8-9,12-17H2,1-3H3;5*1H4/t;;;2*19?,20-,21?,22-;;;;;/m...00...../s1.

What are the key properties of [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile?

[2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile has a molecular weight of 2496.15 g/mol, XLogP of 19.44, 45 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-diethyl-3,4-dioxo-4-[2-oxo-3-(4-phenylbutyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]butyl] 2-methoxyacetate;bis(3,3-dimethyl-1-[2-oxo-3-[(1S,2S)-2-phenylmethoxycyclopentyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]pentane-1,2-dione);1-[2-ethoxy-3-[(4-methoxyphenyl)methyl]-4-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;3-[(4-methoxyphenyl)methyl]-4-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonane-2-carbonitrile is sourced from PubChem (CID 161051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).