(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane

C23H36N2O — CID 90676714

IUPAC(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C23H36N2O/c1-26-16-6-5-13-22-21-12-8-15-24-14-7-11-20(23(21)24)18-25(22)17-19-9-3-2-4-10-19/h2-4,9-10,20-23H,5-8,11-18H2,1H3/t20-,21-,22-,23+/m1/s1
InChIKeyAHTYDNRPGBDJIZ-ODAXIHTASA-N
MW356.55 g/mol
LogP4.18
Rot. Bonds7

About (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane

(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane (PubChem CID 90676714) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane.

Molecular Properties

Compound Name(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
PubChem CID90676714
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane
SMILESCOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C23H36N2O/c1-26-16-6-5-13-22-21-12-8-15-24-14-7-11-20(23(21)24)18-25(22)17-19-9-3-2-4-10-19/h2-4,9-10,20-23H,5-8,11-18H2,1H3/t20-,21-,22-,23+/m1/s1
InChIKeyAHTYDNRPGBDJIZ-ODAXIHTASA-N
XLogP4.18
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
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 (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The IUPAC name of (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane (CID 90676714) is (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane.
What is the SMILES notation for (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The canonical SMILES for (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane is COCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1)[C@@H]23.
What is the InChIKey of (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
The InChIKey is AHTYDNRPGBDJIZ-ODAXIHTASA-N. The full InChI is InChI=1S/C23H36N2O/c1-26-16-6-5-13-22-21-12-8-15-24-14-7-11-20(23(21)24)18-25(22)17-19-9-3-2-4-10-19/h2-4,9-10,20-23H,5-8,11-18H2,1H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane?
(5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane has a molecular weight of 356.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R,13S)-7-benzyl-6-(4-methoxybutyl)-1,7-diazatricyclo[7.3.1.05,13]tridecane is sourced from PubChem (CID 90676714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).