benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H29N3O3 — CID 171961056

IUPACbenzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C23H29N3O3/c1-25(2)21-12-11-18(15-24-21)23(28)13-19-9-6-10-20(14-23)26(19)22(27)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19-20,28H,6,9-10,13-14,16H2,1-2H3
InChIKeyPUHLTPVZLIIRLB-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.69
Rot. Bonds4

About benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171961056) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171961056
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namebenzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCN(C)c1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C23H29N3O3/c1-25(2)21-12-11-18(15-24-21)23(28)13-19-9-6-10-20(14-23)26(19)22(27)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19-20,28H,6,9-10,13-14,16H2,1-2H3
InChIKeyPUHLTPVZLIIRLB-UHFFFAOYSA-N
XLogP3.69
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951757
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 3-hydroxy-3-imidazo[1,2-a]pyridin-7-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959909
benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953531
9H-fluoren-9-ylmethyl 3-[2-(dimethylamino)pyrimidin-5-yl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960255

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171961056) is benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CN(C)c1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is PUHLTPVZLIIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25(2)21-12-11-18(15-24-21)23(28)13-19-9-6-10-20(14-23)26(19)22(27)29-16-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19-20,28H,6,9-10,13-14,16H2,1-2H3.
What are the key properties of benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[6-(dimethylamino)-3-pyridinyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171961056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).