(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane

C26H39NO — CID 11222771

IUPAC(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
SMILESC#CCN1[C@@H]2CC[C@H]1CC(OC(CCCCCCCCC)c1ccccc1)C2
InChIInChI=1S/C26H39NO/c1-3-5-6-7-8-9-13-16-26(22-14-11-10-12-15-22)28-25-20-23-17-18-24(21-25)27(23)19-4-2/h2,10-12,14-15,23-26H,3,5-9,13,16-21H2,1H3/t23-,24+,25?,26?
InChIKeyPNXCRGSIPXJGMW-JVOXHRMMSA-N
MW381.60 g/mol
LogP6.51
Rot. Bonds12

About (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane (PubChem CID 11222771) has the molecular formula C26H39NO and a molecular weight of 381.60 g/mol. Its IUPAC name is (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
PubChem CID11222771
Molecular FormulaC26H39NO
Molecular Weight381.60 g/mol
Exact Mass381.30
IUPAC Name(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane
SMILESC#CCN1[C@@H]2CC[C@H]1CC(OC(CCCCCCCCC)c1ccccc1)C2
InChIInChI=1S/C26H39NO/c1-3-5-6-7-8-9-13-16-26(22-14-11-10-12-15-22)28-25-20-23-17-18-24(21-25)27(23)19-4-2/h2,10-12,14-15,23-26H,3,5-9,13,16-21H2,1H3/t23-,24+,25?,26?
InChIKeyPNXCRGSIPXJGMW-JVOXHRMMSA-N
XLogP6.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-8-butyl-3-(1,4-diphenylbutoxy)-8-azabicyclo[3.2.1]octane
CID 11452140
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269
1-ethoxydecylbenzene
CID 71423896
1-dodecoxyhexylbenzene
CID 174774790
1-decan-2-yloxyethylbenzene
CID 102455455
(1R)-1-phenyloctan-1-ol
CID 12794259
trimethyl(1-phenyloctadecyl)azanium
CID 21424303
1-phenyldodecyl formate
CID 91598065
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenylheptyl formate
CID 174746901
1-phenylnonyl formate
CID 174585088

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane (CID 11222771) is (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane is C#CCN1[C@@H]2CC[C@H]1CC(OC(CCCCCCCCC)c1ccccc1)C2.
What is the InChIKey of (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane?
The InChIKey is PNXCRGSIPXJGMW-JVOXHRMMSA-N. The full InChI is InChI=1S/C26H39NO/c1-3-5-6-7-8-9-13-16-26(22-14-11-10-12-15-22)28-25-20-23-17-18-24(21-25)27(23)19-4-2/h2,10-12,14-15,23-26H,3,5-9,13,16-21H2,1H3/t23-,24+,25?,26?.
What are the key properties of (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane has a molecular weight of 381.60 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(1-phenyldecoxy)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11222771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).