tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate

C29H39FN4O3 — CID 130214497

IUPACtert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(NC(=O)OC(C)(C)C)(CC1)CC3)C2
InChIInChI=1S/C29H39FN4O3/c1-20-23-9-16-33(19-24(23)34(32-20)18-21-5-7-22(30)8-6-21)25(35)17-28-10-13-29(14-11-28,15-12-28)31-26(36)37-27(2,3)4/h5-8H,9-19H2,1-4H3,(H,31,36)
InChIKeyKEUYOJJCVZUDOQ-UHFFFAOYSA-N
MW510.65 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 130214497) has the molecular formula C29H39FN4O3 and a molecular weight of 510.65 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
PubChem CID130214497
Molecular FormulaC29H39FN4O3
Molecular Weight510.65 g/mol
Exact Mass510.30
IUPAC Nametert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate
SMILESCc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(NC(=O)OC(C)(C)C)(CC1)CC3)C2
InChIInChI=1S/C29H39FN4O3/c1-20-23-9-16-33(19-24(23)34(32-20)18-21-5-7-22(30)8-6-21)25(35)17-28-10-13-29(14-11-28,15-12-28)31-26(36)37-27(2,3)4/h5-8H,9-19H2,1-4H3,(H,31,36)
InChIKeyKEUYOJJCVZUDOQ-UHFFFAOYSA-N
XLogP5.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate (CID 130214497) is tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC13CCC(NC(=O)OC(C)(C)C)(CC1)CC3)C2.
What is the InChIKey of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is KEUYOJJCVZUDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN4O3/c1-20-23-9-16-33(19-24(23)34(32-20)18-21-5-7-22(30)8-6-21)25(35)17-28-10-13-29(14-11-28,15-12-28)31-26(36)37-27(2,3)4/h5-8H,9-19H2,1-4H3,(H,31,36).
What are the key properties of tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 510.65 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 130214497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).