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

C23H36N2O — CID 90676705

IUPAC4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCc1ccc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1
InChIInChI=1S/C23H36N2O/c1-18-9-11-19(12-10-18)16-25-17-20-6-4-13-24-14-5-7-21(23(20)24)22(25)8-2-3-15-26/h9-12,20-23,26H,2-8,13-17H2,1H3/t20-,21-,22-,23+/m1/s1
InChIKeyNPSWLRNCZGIJHP-ODAXIHTASA-N
MW356.55 g/mol
LogP3.83
Rot. Bonds6

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

4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol (PubChem CID 90676705) has the molecular formula C23H36N2O and a molecular weight of 356.55 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
PubChem CID90676705
Molecular FormulaC23H36N2O
Molecular Weight356.55 g/mol
Exact Mass356.28
IUPAC Name4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
SMILESCc1ccc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1
InChIInChI=1S/C23H36N2O/c1-18-9-11-19(12-10-18)16-25-17-20-6-4-13-24-14-5-7-21(23(20)24)22(25)8-2-3-15-26/h9-12,20-23,26H,2-8,13-17H2,1H3/t20-,21-,22-,23+/m1/s1
InChIKeyNPSWLRNCZGIJHP-ODAXIHTASA-N
XLogP3.83
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.55
LogP ≤ 53.83
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

(3R,4S,6R,9S,9aR)-3,9-dimethyl-3-methylsulfanyl-6-phenyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168278511
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
4-[(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 118716767
2-[(5R,6R,9S,13S)-7-[(2,4-difluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]ethanol
CID 137641081
9-Methyl-3,3-bis(methylsulfanyl)-6-phenyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168268924
(3R,4S,6R,9S,9aR)-6-(4-fluorophenyl)-9-methyl-3-methylsulfanyl-3-prop-2-enyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168275215
(3S,4S,6R,9S,9aR)-6-(4-fluorophenyl)-3,9-dimethyl-3-methylsulfanyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168276651
(3S,4S,6R,9S,9aR)-3,9-dimethyl-3-methylsulfanyl-6-phenyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168280438
(4R,6S,9R,9aS)-9-methyl-3,3-bis(methylsulfanyl)-6-phenyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168280687
(3R,4S,6R,9S,9aR)-6-(4-fluorophenyl)-3,9-dimethyl-3-methylsulfanyl-1,2,4,6,7,8,9,9a-octahydroquinolizin-4-ol
CID 168284951

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The IUPAC name of 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) is 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-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-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is Cc1ccc(CN2C[C@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
The InChIKey is NPSWLRNCZGIJHP-ODAXIHTASA-N. The full InChI is InChI=1S/C23H36N2O/c1-18-9-11-19(12-10-18)16-25-17-20-6-4-13-24-14-5-7-21(23(20)24)22(25)8-2-3-15-26/h9-12,20-23,26H,2-8,13-17H2,1H3/t20-,21-,22-,23+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol?
4-[(5R,6R,9R,13S)-7-[(4-methylphenyl)methyl]-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 3.83, 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-[(4-methylphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol is sourced from PubChem (CID 90676705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).