benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H26N2O3 — CID 171956101

IUPACbenzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C25H26N2O3/c28-24(30-17-18-7-2-1-3-8-18)27-20-10-6-11-21(27)14-25(29,13-20)23-16-26-15-19-9-4-5-12-22(19)23/h1-5,7-9,12,15-16,20-21,29H,6,10-11,13-14,17H2
InChIKeyCBKQMLXHLPWCMG-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.78
Rot. Bonds3

About benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956101) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956101
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Namebenzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc3ccccc13)C2
InChIInChI=1S/C25H26N2O3/c28-24(30-17-18-7-2-1-3-8-18)27-20-10-6-11-21(27)14-25(29,13-20)23-16-26-15-19-9-4-5-12-22(19)23/h1-5,7-9,12,15-16,20-21,29H,6,10-11,13-14,17H2
InChIKeyCBKQMLXHLPWCMG-UHFFFAOYSA-N
XLogP4.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956089
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088
benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
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-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951838
8-benzyl-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octan-3-ol
CID 171956091
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960281
benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956101) is benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1cncc3ccccc13)C2.
What is the InChIKey of benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CBKQMLXHLPWCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-24(30-17-18-7-2-1-3-8-18)27-20-10-6-11-21(27)14-25(29,13-20)23-16-26-15-19-9-4-5-12-22(19)23/h1-5,7-9,12,15-16,20-21,29H,6,10-11,13-14,17H2.
What are the key properties of benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).