9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate

C49H60F2N8O8 — CID 158476599

About 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate

9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 158476599) has the molecular formula C49H60F2N8O8 and a molecular weight of 927.06 g/mol. Its IUPAC name is 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 158476599
• Molecular Formula: C49H60F2N8O8
• Molecular Weight: 927.06 g/mol
• Exact Mass: 926.45
• IUPAC Name: 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: COC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2
• InChI: InChI=1S/C25H31FN4O4.C24H29FN4O4/c1-16-22-7-8-28(12-23(22)30(27-16)11-17-3-5-19(26)6-4-17)24(31)13-29-20-9-18(25(32)33-2)10-21(29)15-34-14-20;1-15-21-6-7-27(11-22(21)29(26-15)10-16-2-4-18(25)5-3-16)23(30)12-28-19-8-17(24(31)32)9-20(28)14-33-13-19/h3-6,18,20-21H,7-15H2,1-2H3;2-5,17,19-20H,6-14H2,1H3,(H,31,32)
• InChIKey: HHAAEKFHEWXIGO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 164.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.06
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate (CID 158476599) is 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is COC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1.Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CN1C3COCC1CC(C(=O)O)C3)C2.

What is the InChIKey of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is HHAAEKFHEWXIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4.C24H29FN4O4/c1-16-22-7-8-28(12-23(22)30(27-16)11-17-3-5-19(26)6-4-17)24(31)13-29-20-9-18(25(32)33-2)10-21(29)15-34-14-20;1-15-21-6-7-27(11-22(21)29(26-15)10-16-2-4-18(25)5-3-16)23(30)12-28-19-8-17(24(31)32)9-20(28)14-33-13-19/h3-6,18,20-21H,7-15H2,1-2H3;2-5,17,19-20H,6-14H2,1H3,(H,31,32).

What are the key properties of 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate?

9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 927.06 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid;methyl 9-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 158476599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).