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

C18H34N2O — CID 90676700

IUPAC4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO
InChIInChI=1S/C18H34N2O/c1-2-10-20-14-15-7-5-11-19-12-6-8-16(18(15)19)17(20)9-3-4-13-21/h15-18,21H,2-14H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyXJBOGCXCTOUIJX-TVFCKZIOSA-N
MW294.48 g/mol
LogP2.73
Rot. Bonds6

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

4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676700) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676700
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO
InChIInChI=1S/C18H34N2O/c1-2-10-20-14-15-7-5-11-19-12-6-8-16(18(15)19)17(20)9-3-4-13-21/h15-18,21H,2-14H2,1H3/t15-,16-,17-,18+/m1/s1
InChIKeyXJBOGCXCTOUIJX-TVFCKZIOSA-N
XLogP2.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.73
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

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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (CID 90676700) is 4-[(5R,6R,9R,13S)-7-propyl-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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is CCCN1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@H]1CCCCO.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is XJBOGCXCTOUIJX-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H34N2O/c1-2-10-20-14-15-7-5-11-19-12-6-8-16(18(15)19)17(20)9-3-4-13-21/h15-18,21H,2-14H2,1H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol has a molecular weight of 294.48 g/mol, XLogP of 2.73, 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-propyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).