9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H35NO5 — CID 171963497

IUPAC9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1
InChIInChI=1S/C32H35NO5/c1-36-24-14-21(15-25(16-24)37-2)17-32(35)18-22-8-7-9-23(19-32)33(22)31(34)38-20-30-28-12-5-3-10-26(28)27-11-4-6-13-29(27)30/h3-6,10-16,22-23,30,35H,7-9,17-20H2,1-2H3
InChIKeyCVPWTZNQDISYFK-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.94
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963497) has the molecular formula C32H35NO5 and a molecular weight of 513.63 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963497
Molecular FormulaC32H35NO5
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Name9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1
InChIInChI=1S/C32H35NO5/c1-36-24-14-21(15-25(16-24)37-2)17-32(35)18-22-8-7-9-23(19-32)33(22)31(34)38-20-30-28-12-5-3-10-26(28)27-11-4-6-13-29(27)30/h3-6,10-16,22-23,30,35H,7-9,17-20H2,1-2H3
InChIKeyCVPWTZNQDISYFK-UHFFFAOYSA-N
XLogP5.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955083
9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960630
9H-fluoren-9-ylmethyl 3-[(4-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960605
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949323
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-[[4-(2-cyanophenyl)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953630
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962220
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(6-methyl-2-pyridinyl)methyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960156
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963497) is 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(CC2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CVPWTZNQDISYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO5/c1-36-24-14-21(15-25(16-24)37-2)17-32(35)18-22-8-7-9-23(19-32)33(22)31(34)38-20-30-28-12-5-3-10-26(28)27-11-4-6-13-29(27)30/h3-6,10-16,22-23,30,35H,7-9,17-20H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 513.63 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).