benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H29NO4 — CID 171957413

IUPACbenzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H29NO4/c1-31-24-15-14-20-10-5-6-13-23(20)25(24)27(30)16-21-11-7-12-22(17-27)28(21)26(29)32-18-19-8-3-2-4-9-19/h2-6,8-10,13-15,21-22,30H,7,11-12,16-18H2,1H3
InChIKeyZNVKMKVCLHPUGI-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.39
Rot. Bonds4

About benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171957413) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171957413
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Namebenzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H29NO4/c1-31-24-15-14-20-10-5-6-13-23(20)25(24)27(30)16-21-11-7-12-22(17-27)28(21)26(29)32-18-19-8-3-2-4-9-19/h2-6,8-10,13-15,21-22,30H,7,11-12,16-18H2,1H3
InChIKeyZNVKMKVCLHPUGI-UHFFFAOYSA-N
XLogP5.39
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955290
9-benzyl-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957410
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 3-(2-fluoro-6-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961464
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-isoquinolin-4-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956101
benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
benzyl 3-hydroxy-3-(6-methoxypyridazin-3-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958077
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-(3-fluoro-4-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961612
benzyl 3-hydroxy-3-(3-methoxy-4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961242
benzyl 3-hydroxy-3-(2-methoxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952431

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171957413) is benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc2ccccc2c1C1(O)CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ZNVKMKVCLHPUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-31-24-15-14-20-10-5-6-13-23(20)25(24)27(30)16-21-11-7-12-22(17-27)28(21)26(29)32-18-19-8-3-2-4-9-19/h2-6,8-10,13-15,21-22,30H,7,11-12,16-18H2,1H3.
What are the key properties of benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171957413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).