[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate

C30H40N2O4 — CID 123904766

IUPAC[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate
SMILESO=CCCCCCCCCOc1cccc(OC(=O)N(Cc2ccccc2)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-35-27-14-11-15-28(22-27)36-30(34)32(23-25-12-7-6-8-13-25)29-24-31-18-16-26(29)17-19-31/h6-8,11-15,20,22,26,29H,1-5,9-10,16-19,21,23-24H2/t29-/m0/s1
InChIKeyQBUFMTNOAVQMSU-LJAQVGFWSA-N
MW492.66 g/mol
LogP6.09
Rot. Bonds14

About [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate

[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate (PubChem CID 123904766) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate.

Molecular Properties

Compound Name[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate
PubChem CID123904766
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Name[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate
SMILESO=CCCCCCCCCOc1cccc(OC(=O)N(Cc2ccccc2)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-35-27-14-11-15-28(22-27)36-30(34)32(23-25-12-7-6-8-13-25)29-24-31-18-16-26(29)17-19-31/h6-8,11-15,20,22,26,29H,1-5,9-10,16-19,21,23-24H2/t29-/m0/s1
InChIKeyQBUFMTNOAVQMSU-LJAQVGFWSA-N
XLogP6.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[3-(9-oxononoxy)phenyl]-phenylmethyl]carbamic acid
CID 89406680
benzyl-[3-(9-oxononoxy)phenyl]carbamic acid
CID 89266873
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]propyl]-2-phenylphenyl]carbamic acid
CID 118513013
2-[[3-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenoxy]methyl]benzoic acid
CID 141471802
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200763
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256697
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[2-(4-formylanilino)-2-oxoethoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200625
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[6-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]phenyl]-phenylmethyl]carbamic acid
CID 71256781
(3-pyrimidin-5-ylphenyl) N-(1-azabicyclo[2.2.2]octan-3-yl)-N-propan-2-ylcarbamate
CID 175106762
2-anilino-N-benzyl-N-cyclopropylacetamide;hydrochloride
CID 119703213
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
CID 118513242

Frequently Asked Questions

What is the IUPAC name of [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate?
The IUPAC name of [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate (CID 123904766) is [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate.
What is the SMILES notation for [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate?
The canonical SMILES for [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate is O=CCCCCCCCCOc1cccc(OC(=O)N(Cc2ccccc2)[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate?
The InChIKey is QBUFMTNOAVQMSU-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H40N2O4/c33-20-9-4-2-1-3-5-10-21-35-27-14-11-15-28(22-27)36-30(34)32(23-25-12-7-6-8-13-25)29-24-31-18-16-26(29)17-19-31/h6-8,11-15,20,22,26,29H,1-5,9-10,16-19,21,23-24H2/t29-/m0/s1.
What are the key properties of [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate?
[3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate has a molecular weight of 492.66 g/mol, XLogP of 6.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(9-oxononoxy)phenyl] N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-N-benzylcarbamate is sourced from PubChem (CID 123904766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).