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

C22H34N2O — CID 56679667

IUPAC4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H34N2O/c25-15-5-4-12-21-20-11-7-14-23-13-6-10-19(22(20)23)17-24(21)16-18-8-2-1-3-9-18/h1-3,8-9,19-22,25H,4-7,10-17H2/t19-,20+,21+,22-/m0/s1
InChIKeyWLTUSPOXUMWKCR-CBPXPLCBSA-N
MW342.53 g/mol
LogP3.52
Rot. Bonds6

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

4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 56679667) has the molecular formula C22H34N2O and a molecular weight of 342.53 g/mol. Its IUPAC name is 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID56679667
Molecular FormulaC22H34N2O
Molecular Weight342.53 g/mol
Exact Mass342.27
IUPAC Name4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESOCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23
InChIInChI=1S/C22H34N2O/c25-15-5-4-12-21-20-11-7-14-23-13-6-10-19(22(20)23)17-24(21)16-18-8-2-1-3-9-18/h1-3,8-9,19-22,25H,4-7,10-17H2/t19-,20+,21+,22-/m0/s1
InChIKeyWLTUSPOXUMWKCR-CBPXPLCBSA-N
XLogP3.52
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 53.52
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,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 56679667) is 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is OCCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1Cc1ccccc1)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is WLTUSPOXUMWKCR-CBPXPLCBSA-N. The full InChI is InChI=1S/C22H34N2O/c25-15-5-4-12-21-20-11-7-14-23-13-6-10-19(22(20)23)17-24(21)16-18-8-2-1-3-9-18/h1-3,8-9,19-22,25H,4-7,10-17H2/t19-,20+,21+,22-/m0/s1.
What are the key properties of 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 342.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 56679667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).