(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol

C30H33N3O2 — CID 24874806

IUPAC(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1C[C@@H]2C/C=C\C[C@H]1CN2Cc1ccc2ccccc2c1
InChIInChI=1S/C30H33N3O2/c34-27(21-35-30-11-5-10-29-28(30)14-15-31-29)20-33-19-25-8-3-4-9-26(33)18-32(25)17-22-12-13-23-6-1-2-7-24(23)16-22/h1-7,10-16,25-27,31,34H,8-9,17-21H2/b4-3-/t25-,26-,27-/m0/s1
InChIKeyIYKWGXGMHPDNMX-VXPBUWMPSA-N
MW467.61 g/mol
LogP4.97
Rot. Bonds7

About (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol

(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol (PubChem CID 24874806) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
PubChem CID24874806
Molecular FormulaC30H33N3O2
Molecular Weight467.61 g/mol
Exact Mass467.26
IUPAC Name(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
SMILESO[C@H](COc1cccc2[nH]ccc12)CN1C[C@@H]2C/C=C\C[C@H]1CN2Cc1ccc2ccccc2c1
InChIInChI=1S/C30H33N3O2/c34-27(21-35-30-11-5-10-29-28(30)14-15-31-29)20-33-19-25-8-3-4-9-26(33)18-32(25)17-22-12-13-23-6-1-2-7-24(23)16-22/h1-7,10-16,25-27,31,34H,8-9,17-21H2/b4-3-/t25-,26-,27-/m0/s1
InChIKeyIYKWGXGMHPDNMX-VXPBUWMPSA-N
XLogP4.97
TPSA51.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol?
The IUPAC name of (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol (CID 24874806) is (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol is O[C@H](COc1cccc2[nH]ccc12)CN1C[C@@H]2C/C=C\C[C@H]1CN2Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol?
The InChIKey is IYKWGXGMHPDNMX-VXPBUWMPSA-N. The full InChI is InChI=1S/C30H33N3O2/c34-27(21-35-30-11-5-10-29-28(30)14-15-31-29)20-33-19-25-8-3-4-9-26(33)18-32(25)17-22-12-13-23-6-1-2-7-24(23)16-22/h1-7,10-16,25-27,31,34H,8-9,17-21H2/b4-3-/t25-,26-,27-/m0/s1.
What are the key properties of (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol?
(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol has a molecular weight of 467.61 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol is sourced from PubChem (CID 24874806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).