[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H36FN3O4 — CID 24856925

IUPAC[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC1CCCN(c2ccc(-c3ccc(C(O)NC4CC4)cc3)cc2F)C1)N1C2CCC1CC(O)C2
InChIInChI=1S/C29H36FN3O4/c30-26-14-20(18-3-5-19(6-4-18)28(35)31-21-8-9-21)7-12-27(26)32-13-1-2-25(17-32)37-29(36)33-22-10-11-23(33)16-24(34)15-22/h3-7,12,14,21-25,28,31,34-35H,1-2,8-11,13,15-17H2
InChIKeyCEIJVAXSSPMAST-UHFFFAOYSA-N
MW509.62 g/mol
LogP4.33
Rot. Bonds6

About [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 24856925) has the molecular formula C29H36FN3O4 and a molecular weight of 509.62 g/mol. Its IUPAC name is [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID24856925
Molecular FormulaC29H36FN3O4
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OC1CCCN(c2ccc(-c3ccc(C(O)NC4CC4)cc3)cc2F)C1)N1C2CCC1CC(O)C2
InChIInChI=1S/C29H36FN3O4/c30-26-14-20(18-3-5-19(6-4-18)28(35)31-21-8-9-21)7-12-27(26)32-13-1-2-25(17-32)37-29(36)33-22-10-11-23(33)16-24(34)15-22/h3-7,12,14,21-25,28,31,34-35H,1-2,8-11,13,15-17H2
InChIKeyCEIJVAXSSPMAST-UHFFFAOYSA-N
XLogP4.33
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 24856925) is [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OC1CCCN(c2ccc(-c3ccc(C(O)NC4CC4)cc3)cc2F)C1)N1C2CCC1CC(O)C2.
What is the InChIKey of [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CEIJVAXSSPMAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O4/c30-26-14-20(18-3-5-19(6-4-18)28(35)31-21-8-9-21)7-12-27(26)32-13-1-2-25(17-32)37-29(36)33-22-10-11-23(33)16-24(34)15-22/h3-7,12,14,21-25,28,31,34-35H,1-2,8-11,13,15-17H2.
What are the key properties of [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 509.62 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[(cyclopropylamino)-hydroxymethyl]phenyl]-2-fluorophenyl]piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 24856925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).