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

C25H31FN4O4 — CID 130214546

IUPACmethyl 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
SMILESCOC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H31FN4O4/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/h3-6,18,20-21H,7-15H2,1-2H3
InChIKeyLBTCHQOQGZGIBL-UHFFFAOYSA-N
MW470.55 g/mol
LogP1.92
Rot. Bonds5

About 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

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 130214546) has the molecular formula C25H31FN4O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is 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 Namemethyl 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 CID130214546
Molecular FormulaC25H31FN4O4
Molecular Weight470.55 g/mol
Exact Mass470.23
IUPAC Namemethyl 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
SMILESCOC(=O)C1CC2COCC(C1)N2CC(=O)N1CCc2c(C)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C25H31FN4O4/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/h3-6,18,20-21H,7-15H2,1-2H3
InChIKeyLBTCHQOQGZGIBL-UHFFFAOYSA-N
XLogP1.92
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 130214546) is 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 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 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.
What is the InChIKey of 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 LBTCHQOQGZGIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4/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/h3-6,18,20-21H,7-15H2,1-2H3.
What are the key properties of 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?
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 470.55 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 130214546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).