1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate

C113H150N8O29 — CID 161217461

About 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate

1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate (PubChem CID 161217461) has the molecular formula C113H150N8O29 and a molecular weight of 2084.47 g/mol. Its IUPAC name is 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate.

Molecular Properties

• Compound Name: 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate
• PubChem CID: 161217461
• Molecular Formula: C113H150N8O29
• Molecular Weight: 2084.47 g/mol
• Exact Mass: 2083.05
• IUPAC Name: 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate
• SMILES: C.C.C.C.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C1c3cc(OC)ccc3CCN1C2=O.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C(CO)COCc2ccccc2)C3)cc(OC)c1OC.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C(COCc2ccccc2)COC(C)=O)C3)cc(OC)c1OC.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C[C@@H](CO)OCc2ccccc2)C3)cc(OC)c1OC
• InChI: InChI=1S/C30H36N2O9.2C28H34N2O8.C23H30N2O4.4CH4/c1-19(33)41-18-23(17-40-16-20-9-6-5-7-10-20)31-15-22-11-8-12-24(29(31)35)32(22)30(36)27(34)21-13-25(37-2)28(39-4)26(14-21)38-3;1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)15-21(16-31)38-17-18-8-5-4-6-9-18;1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)21(15-31)17-38-16-18-8-5-4-6-9-18;1-5-23(2,3)20(26)22(28)25-17-7-6-8-18(25)21(27)24-12-11-14-9-10-15(29-4)13-16(14)19(17)24;;;;/h5-7,9-10,13-14,22-24H,8,11-12,15-18H2,1-4H3;2*4-6,8-9,12-13,20-22,31H,7,10-11,14-17H2,1-3H3;9-10,13,17-19H,5-8,11-12H2,1-4H3;4*1H4/t;20?,21-,22?;;;;;;/m.0....../s1
• InChIKey: UXBCZAJFPXKGTR-WEHDNOMCSA-N
• XLogP: 12.20
• TPSA: 417.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.47
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	2
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 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate?

The IUPAC name of 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate (CID 161217461) is 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate.

What is the SMILES notation for 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate?

The canonical SMILES for 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate is C.C.C.C.CCC(C)(C)C(=O)C(=O)N1C2CCCC1C1c3cc(OC)ccc3CCN1C2=O.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C(CO)COCc2ccccc2)C3)cc(OC)c1OC.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C(COCc2ccccc2)COC(C)=O)C3)cc(OC)c1OC.COc1cc(C(=O)C(=O)N2C3CCCC2C(=O)N(C[C@@H](CO)OCc2ccccc2)C3)cc(OC)c1OC.

What is the InChIKey of 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate?

The InChIKey is UXBCZAJFPXKGTR-WEHDNOMCSA-N. The full InChI is InChI=1S/C30H36N2O9.2C28H34N2O8.C23H30N2O4.4CH4/c1-19(33)41-18-23(17-40-16-20-9-6-5-7-10-20)31-15-22-11-8-12-24(29(31)35)32(22)30(36)27(34)21-13-25(37-2)28(39-4)26(14-21)38-3;1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)15-21(16-31)38-17-18-8-5-4-6-9-18;1-35-23-12-19(13-24(36-2)26(23)37-3)25(32)28(34)30-20-10-7-11-22(30)27(33)29(14-20)21(15-31)17-38-16-18-8-5-4-6-9-18;1-5-23(2,3)20(26)22(28)25-17-7-6-8-18(25)21(27)24-12-11-14-9-10-15(29-4)13-16(14)19(17)24;;;;/h5-7,9-10,13-14,22-24H,8,11-12,15-18H2,1-4H3;2*4-6,8-9,12-13,20-22,31H,7,10-11,14-17H2,1-3H3;9-10,13,17-19H,5-8,11-12H2,1-4H3;4*1H4/t;20?,21-,22?;;;;;;/m.0....../s1.

What are the key properties of 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate?

1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate has a molecular weight of 2084.47 g/mol, XLogP of 12.20, 38 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-hydroxy-3-phenylmethoxypropan-2-yl)-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;1-[3-[(2S)-3-hydroxy-2-phenylmethoxypropyl]-2-oxo-3,9-diazabicyclo[3.3.1]nonan-9-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione;methane;1-(5-methoxy-12-oxo-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-17-yl)-3,3-dimethylpentane-1,2-dione;[2-[2-oxo-9-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]-3,9-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylmethoxypropyl] acetate is sourced from PubChem (CID 161217461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).