benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H28N2O4 — CID 171960281

IUPACbenzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C23H28N2O4/c1-16-11-21(28-2)24-14-20(16)23(27)12-18-9-6-10-19(13-23)25(18)22(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,27H,6,9-10,12-13,15H2,1-2H3
InChIKeyOCOOOSSNLUQPBG-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.94
Rot. Bonds4

About benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171960281) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171960281
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebenzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1
InChIInChI=1S/C23H28N2O4/c1-16-11-21(28-2)24-14-20(16)23(27)12-18-9-6-10-19(13-23)25(18)22(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,27H,6,9-10,12-13,15H2,1-2H3
InChIKeyOCOOOSSNLUQPBG-UHFFFAOYSA-N
XLogP3.94
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171960281) is benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(C)c(C2(O)CC3CCCC(C2)N3C(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OCOOOSSNLUQPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-11-21(28-2)24-14-20(16)23(27)12-18-9-6-10-19(13-23)25(18)22(26)29-15-17-7-4-3-5-8-17/h3-5,7-8,11,14,18-19,27H,6,9-10,12-13,15H2,1-2H3.
What are the key properties of benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171960281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).