4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

C23H36N2O — CID 90676713

IUPAC4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1CCc1ccccc1)[C@@H]23
InChIInChI=1S/C23H36N2O/c26-17-5-4-12-22-21-11-7-15-24-14-6-10-20(23(21)24)18-25(22)16-13-19-8-2-1-3-9-19/h1-3,8-9,20-23,26H,4-7,10-18H2/t20-,21-,22-,23+/m1/s1
InChIKeyRUBVWMWOYNGOBJ-ODAXIHTASA-N
MW356.55 g/mol
LogP3.57
Rot. Bonds7

About 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol

4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676713) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676713
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1CCc1ccccc1)[C@@H]23
InChIInChI=1S/C23H36N2O/c26-17-5-4-12-22-21-11-7-15-24-14-6-10-20(23(21)24)18-25(22)16-13-19-8-2-1-3-9-19/h1-3,8-9,20-23,26H,4-7,10-18H2/t20-,21-,22-,23+/m1/s1
InChIKeyRUBVWMWOYNGOBJ-ODAXIHTASA-N
XLogP3.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.57
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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Related Compounds

4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676710
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
4-[(5R,6R,9R,13S)-7-(naphthalen-2-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 118716766
2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]ethanol
CID 137641081
[1-[[1-(2,2-Diphenylethyl)-4-piperidyl]methyl]-3-piperidyl]methanol
CID 56675819
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 56679667
4-[(5R,6R,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676704
4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676705
4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676706
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676707
4-[(5R,6R,9R,13S)-7-[(4-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676708
4-[(5R,6R,9R,13S)-7-[(2-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676709

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676713) is 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-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-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1CCc1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is RUBVWMWOYNGOBJ-ODAXIHTASA-N. The full InChI is InChI=1S/C23H36N2O/c26-17-5-4-12-22-21-11-7-15-24-14-6-10-20(23(21)24)18-25(22)16-13-19-8-2-1-3-9-19/h1-3,8-9,20-23,26H,4-7,10-18H2/t20-,21-,22-,23+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 356.55 g/mol, XLogP of 3.57, 7 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-(2-phenylethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).