(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane

C18H27NO4 — CID 124797539

IUPAC(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCOc1ccc(CCN2CCO[C@H]3CC[C@H]2[C@@H]3OC)cc1OC
InChIInChI=1S/C18H27NO4/c1-20-15-6-4-13(12-17(15)21-2)8-9-19-10-11-23-16-7-5-14(19)18(16)22-3/h4,6,12,14,16,18H,5,7-11H2,1-3H3/t14-,16-,18-/m0/s1
InChIKeyQJORVGSVFMKROZ-ZVZYQTTQSA-N
MW321.42 g/mol
LogP2.12
Rot. Bonds6

About (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 124797539) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID124797539
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCOc1ccc(CCN2CCO[C@H]3CC[C@H]2[C@@H]3OC)cc1OC
InChIInChI=1S/C18H27NO4/c1-20-15-6-4-13(12-17(15)21-2)8-9-19-10-11-23-16-7-5-14(19)18(16)22-3/h4,6,12,14,16,18H,5,7-11H2,1-3H3/t14-,16-,18-/m0/s1
InChIKeyQJORVGSVFMKROZ-ZVZYQTTQSA-N
XLogP2.12
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,4aS,8aS)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-4-ol
CID 11898939
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
[1-[2-(3,4-dimethoxyphenyl)ethyl]aziridin-2-yl]methanamine
CID 117010060
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-4-amine
CID 43315161
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
CID 65347854
4-[3-(3,4-dimethoxyphenyl)propyl]piperazin-1-amine
CID 82365911
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
1-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 120810489
1-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2-hydroxypiperidin-4-yl]propan-1-one
CID 21155183
[4-methoxy-3-[(4-methylmorpholin-2-yl)methoxy]phenyl]methanamine
CID 79166947
(4aR,8aS)-6-[2-(3,4-dimethoxyphenyl)ethyl]-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363155

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane (CID 124797539) is (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane is COc1ccc(CCN2CCO[C@H]3CC[C@H]2[C@@H]3OC)cc1OC.
What is the InChIKey of (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is QJORVGSVFMKROZ-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H27NO4/c1-20-15-6-4-13(12-17(15)21-2)8-9-19-10-11-23-16-7-5-14(19)18(16)22-3/h4,6,12,14,16,18H,5,7-11H2,1-3H3/t14-,16-,18-/m0/s1.
What are the key properties of (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 321.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 124797539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).