4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C26H36N2O — CID 118716765

IUPAC4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4ccccc14)[C@@H]23
InChIInChI=1S/C26H36N2O/c29-17-4-3-14-25-24-13-7-16-27-15-6-11-22(26(24)27)19-28(25)18-21-10-5-9-20-8-1-2-12-23(20)21/h1-2,5,8-10,12,22,24-26,29H,3-4,6-7,11,13-19H2/t22-,24-,25-,26+/m1/s1
InChIKeyZOBKUSLAYJUELI-RCOXAODPSA-N
MW392.59 g/mol
LogP4.68
Rot. Bonds6

About 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 118716765) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID118716765
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4ccccc14)[C@@H]23
InChIInChI=1S/C26H36N2O/c29-17-4-3-14-25-24-13-7-16-27-15-6-11-22(26(24)27)19-28(25)18-21-10-5-9-20-8-1-2-12-23(20)21/h1-2,5,8-10,12,22,24-26,29H,3-4,6-7,11,13-19H2/t22-,24-,25-,26+/m1/s1
InChIKeyZOBKUSLAYJUELI-RCOXAODPSA-N
XLogP4.68
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 118716765) is 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1cccc4ccccc14)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is ZOBKUSLAYJUELI-RCOXAODPSA-N. The full InChI is InChI=1S/C26H36N2O/c29-17-4-3-14-25-24-13-7-16-27-15-6-11-22(26(24)27)19-28(25)18-21-10-5-9-20-8-1-2-12-23(20)21/h1-2,5,8-10,12,22,24-26,29H,3-4,6-7,11,13-19H2/t22-,24-,25-,26+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 392.59 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9R,13S)-7-(naphthalen-1-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 118716765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).