9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H28N2O4 — CID 171956255

IUPAC9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cnc3ccccc3c1)C2
InChIInChI=1S/C31H28N2O4/c34-30(37-19-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28)33-22-14-31(35,15-23(33)18-36-17-22)21-13-20-7-1-6-12-29(20)32-16-21/h1-13,16,22-23,28,35H,14-15,17-19H2
InChIKeyQLZXSJRZSROBKR-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.23
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956255) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956255
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cnc3ccccc3c1)C2
InChIInChI=1S/C31H28N2O4/c34-30(37-19-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28)33-22-14-31(35,15-23(33)18-36-17-22)21-13-20-7-1-6-12-29(20)32-16-21/h1-13,16,22-23,28,35H,14-15,17-19H2
InChIKeyQLZXSJRZSROBKR-UHFFFAOYSA-N
XLogP5.23
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 7-hydroxy-7-(3,4,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962462
9H-fluoren-9-ylmethyl 7-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953859
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
9H-fluoren-9-ylmethyl 7-hydroxy-7-(5-phenylmethoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953314
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954830
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 7-hydroxy-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953339
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
9H-fluoren-9-ylmethyl 7-(6-fluoro-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964716

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956255) is 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2COCC1CC(O)(c1cnc3ccccc3c1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QLZXSJRZSROBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c34-30(37-19-28-26-10-4-2-8-24(26)25-9-3-5-11-27(25)28)33-22-14-31(35,15-23(33)18-36-17-22)21-13-20-7-1-6-12-29(20)32-16-21/h1-13,16,22-23,28,35H,14-15,17-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 492.58 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-hydroxy-7-quinolin-3-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).