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

C19H36N2O — CID 90676701

IUPAC4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCCCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO
InChIInChI=1S/C19H36N2O/c1-2-3-11-21-15-16-8-6-12-20-13-7-9-17(19(16)20)18(21)10-4-5-14-22/h16-19,22H,2-15H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyLJTIFOWCSGPLRE-MKXGPGLRSA-N
MW308.51 g/mol
LogP3.12
Rot. Bonds7

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

4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676701) has the molecular formula C19H36N2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676701
Molecular FormulaC19H36N2O
Molecular Weight308.51 g/mol
Exact Mass308.28
IUPAC Name4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCCCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO
InChIInChI=1S/C19H36N2O/c1-2-3-11-21-15-16-8-6-12-20-13-7-9-17(19(16)20)18(21)10-4-5-14-22/h16-19,22H,2-15H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyLJTIFOWCSGPLRE-MKXGPGLRSA-N
XLogP3.12
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lupinine
CID 91461
(1R)-1-(Hydroxymethyl)octahydro-2H-quinolizine
CID 6432466
Octahydro-2H-quinolizin-1-ylmethanol
CID 297272
(1S)-1-(hydroxymethyl)-5-methyloctahydro-2H-quinolizinium
CID 16195120
14-Hydroxysparteine
CID 523576
rac-(1S,9aR)-Octahydro-2H-quinolizin-1-ylmethanol
CID 638229
Epilupinine
CID 92767
2-[(5R,6R,9S,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]ethanol
CID 137632788
2-[(5R,6R,9S,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]ethanol
CID 137656382
Lupinine, (+)-
CID 908604
Matrinol
CID 56659154
Npc25694
CID 6432467

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676701) is 4-[(5R,6R,9R,13S)-7-butyl-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-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is CCCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is LJTIFOWCSGPLRE-MKXGPGLRSA-N. The full InChI is InChI=1S/C19H36N2O/c1-2-3-11-21-15-16-8-6-12-20-13-7-9-17(19(16)20)18(21)10-4-5-14-22/h16-19,22H,2-15H2,1H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 308.51 g/mol, XLogP of 3.12, 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-butyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).