(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol

C34H44N2O2 — CID 143584926

IUPAC(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol
SMILESCCC[C@@H]1C/C=C\C[C@H](CC)CN1c1ccc2ccccc2c1.CC[C@@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C22H29N.C12H15NO2/c1-3-9-21-13-8-5-10-18(4-2)17-23(21)22-15-14-19-11-6-7-12-20(19)16-22;1-2-9(14)8-15-12-5-3-4-11-10(12)6-7-13-11/h5-8,11-12,14-16,18,21H,3-4,9-10,13,17H2,1-2H3;3-7,9,13-14H,2,8H2,1H3/b8-5-;/t18-,21+;9-/m01/s1
InChIKeyYPTKTENXIWJXKR-FNNSFUQESA-N
MW512.74 g/mol
LogP8.51
Rot. Bonds8

About (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol

(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol (PubChem CID 143584926) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol.

Molecular Properties

Compound Name(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol
PubChem CID143584926
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol
SMILESCCC[C@@H]1C/C=C\C[C@H](CC)CN1c1ccc2ccccc2c1.CC[C@@H](O)COc1cccc2[nH]ccc12
InChIInChI=1S/C22H29N.C12H15NO2/c1-3-9-21-13-8-5-10-18(4-2)17-23(21)22-15-14-19-11-6-7-12-20(19)16-22;1-2-9(14)8-15-12-5-3-4-11-10(12)6-7-13-11/h5-8,11-12,14-16,18,21H,3-4,9-10,13,17H2,1-2H3;3-7,9,13-14H,2,8H2,1H3/b8-5-;/t18-,21+;9-/m01/s1
InChIKeyYPTKTENXIWJXKR-FNNSFUQESA-N
XLogP8.51
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol?
The IUPAC name of (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol (CID 143584926) is (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol.
What is the SMILES notation for (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol?
The canonical SMILES for (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol is CCC[C@@H]1C/C=C\C[C@H](CC)CN1c1ccc2ccccc2c1.CC[C@@H](O)COc1cccc2[nH]ccc12.
What is the InChIKey of (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol?
The InChIKey is YPTKTENXIWJXKR-FNNSFUQESA-N. The full InChI is InChI=1S/C22H29N.C12H15NO2/c1-3-9-21-13-8-5-10-18(4-2)17-23(21)22-15-14-19-11-6-7-12-20(19)16-22;1-2-9(14)8-15-12-5-3-4-11-10(12)6-7-13-11/h5-8,11-12,14-16,18,21H,3-4,9-10,13,17H2,1-2H3;3-7,9,13-14H,2,8H2,1H3/b8-5-;/t18-,21+;9-/m01/s1.
What are the key properties of (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol?
(3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol has a molecular weight of 512.74 g/mol, XLogP of 8.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5Z,8R)-3-ethyl-1-naphthalen-2-yl-8-propyl-3,4,7,8-tetrahydro-2H-azocine;(2R)-1-(1H-indol-4-yloxy)butan-2-ol is sourced from PubChem (CID 143584926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).