9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C34H35N3O3 — CID 171959608

IUPAC9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIInChI=1S/C34H35N3O3/c1-22-17-23(2)37(35-22)25-10-7-9-24(18-25)34(39)19-26-11-8-12-27(20-34)36(26)33(38)40-21-32-30-15-5-3-13-28(30)29-14-4-6-16-31(29)32/h3-7,9-10,13-18,26-27,32,39H,8,11-12,19-21H2,1-2H3
InChIKeyLRMYPGKOSJJATH-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.64
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171959608) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171959608
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Name9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C)n(-c2cccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIInChI=1S/C34H35N3O3/c1-22-17-23(2)37(35-22)25-10-7-9-24(18-25)34(39)19-26-11-8-12-27(20-34)36(26)33(38)40-21-32-30-15-5-3-13-28(30)29-14-4-6-16-31(29)32/h3-7,9-10,13-18,26-27,32,39H,8,11-12,19-21H2,1-2H3
InChIKeyLRMYPGKOSJJATH-UHFFFAOYSA-N
XLogP6.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
tert-butyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959596
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-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953755
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
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-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960255
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963075
9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964438

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171959608) is 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C)n(-c2cccc(C3(O)CC4CCCC(C3)N4C(=O)OCC3c4ccccc4-c4ccccc43)c2)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LRMYPGKOSJJATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-22-17-23(2)37(35-22)25-10-7-9-24(18-25)34(39)19-26-11-8-12-27(20-34)36(26)33(38)40-21-32-30-15-5-3-13-28(30)29-14-4-6-16-31(29)32/h3-7,9-10,13-18,26-27,32,39H,8,11-12,19-21H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 6.64, 4 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-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171959608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).