9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H28N2O3 — CID 171956089

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C31H28N2O3/c34-30(36-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28)33-21-13-14-22(33)16-31(35,15-21)29-18-32-17-20-7-1-2-8-23(20)29/h1-12,17-18,21-22,28,35H,13-16,19H2
InChIKeyGULPOIOTAWPNBF-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.00
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171956089) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171956089
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C31H28N2O3/c34-30(36-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28)33-21-13-14-22(33)16-31(35,15-21)29-18-32-17-20-7-1-2-8-23(20)29/h1-12,17-18,21-22,28,35H,13-16,19H2
InChIKeyGULPOIOTAWPNBF-UHFFFAOYSA-N
XLogP6.00
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954488
9H-fluoren-9-ylmethyl 3-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959797
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963224
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171956089) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cncc3ccccc13)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GULPOIOTAWPNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O3/c34-30(36-19-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28)33-21-13-14-22(33)16-31(35,15-21)29-18-32-17-20-7-1-2-8-23(20)29/h1-12,17-18,21-22,28,35H,13-16,19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171956089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).