9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C29H32N4O3 — CID 171960255

IUPAC9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ncc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H32N4O3/c1-32(2)27-30-16-19(17-31-27)29(35)14-20-8-7-9-21(15-29)33(20)28(34)36-18-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-6,10-13,16-17,20-21,26,35H,7-9,14-15,18H2,1-2H3
InChIKeyOGSIHZGWHYUODF-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.70
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960255) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960255
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ncc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C29H32N4O3/c1-32(2)27-30-16-19(17-31-27)29(35)14-20-8-7-9-21(15-29)33(20)28(34)36-18-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-6,10-13,16-17,20-21,26,35H,7-9,14-15,18H2,1-2H3
InChIKeyOGSIHZGWHYUODF-UHFFFAOYSA-N
XLogP4.70
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
9H-fluoren-9-ylmethyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956540
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962952
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-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-hydroxy-3-(5-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964438
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-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966247
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960255) is 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(C)c1ncc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OGSIHZGWHYUODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-32(2)27-30-16-19(17-31-27)29(35)14-20-8-7-9-21(15-29)33(20)28(34)36-18-26-24-12-5-3-10-22(24)23-11-4-6-13-25(23)26/h3-6,10-13,16-17,20-21,26,35H,7-9,14-15,18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).