benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H25N3O4 — CID 171958077

IUPACbenzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C21H25N3O4/c1-27-19-11-10-18(22-23-19)21(26)12-16-8-5-9-17(13-21)24(16)20(25)28-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-17,26H,5,8-9,12-14H2,1H3
InChIKeyQNGLMAWNIQLFTQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.03
Rot. Bonds4

About benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171958077) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171958077
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)nn1
InChIInChI=1S/C21H25N3O4/c1-27-19-11-10-18(22-23-19)21(26)12-16-8-5-9-17(13-21)24(16)20(25)28-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-17,26H,5,8-9,12-14H2,1H3
InChIKeyQNGLMAWNIQLFTQ-UHFFFAOYSA-N
XLogP3.03
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960281
benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
benzyl 3-hydroxy-3-quinolin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956189
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951757
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-hydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956566
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171958077) is benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QNGLMAWNIQLFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-19-11-10-18(22-23-19)21(26)12-16-8-5-9-17(13-21)24(16)20(25)28-14-15-6-3-2-4-7-15/h2-4,6-7,10-11,16-17,26H,5,8-9,12-14H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171958077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).