1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol

C24H31NO2 — CID 143021382

IUPAC1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol
SMILESCOc1cc(C)c2c3c1CC(CC(C)O)C3(C)CCN2Cc1ccccc1
InChIInChI=1S/C24H31NO2/c1-16-12-21(27-4)20-14-19(13-17(2)26)24(3)10-11-25(23(16)22(20)24)15-18-8-6-5-7-9-18/h5-9,12,17,19,26H,10-11,13-15H2,1-4H3
InChIKeyWGRGRLCUJMPUJB-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.61
Rot. Bonds5

About 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol

1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol (PubChem CID 143021382) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol.

Molecular Properties

Compound Name1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol
PubChem CID143021382
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol
SMILESCOc1cc(C)c2c3c1CC(CC(C)O)C3(C)CCN2Cc1ccccc1
InChIInChI=1S/C24H31NO2/c1-16-12-21(27-4)20-14-19(13-17(2)26)24(3)10-11-25(23(16)22(20)24)15-18-8-6-5-7-9-18/h5-9,12,17,19,26H,10-11,13-15H2,1-4H3
InChIKeyWGRGRLCUJMPUJB-UHFFFAOYSA-N
XLogP4.61
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol with MolForge

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Related Compounds

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CID 10063941
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CID 147367501
1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-(4-chloro-2-methoxy-5-methylphenyl)urea
CID 108876656
1-benzyl-7-methyl-2,3-dihydroindole
CID 11020518
(2Z)-2-[2-[(E)-2-(1-benzyl-8-methoxy-4,4-dimethyl-2,3-dihydroquinolin-6-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 23526450
1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]butyl]piperidine
CID 143582635
9-benzyl-7-(4-methoxy-2,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171969791
(3S)-1-benzyl-3-(2-methoxyphenyl)pyrrolidin-3-ol
CID 129372424
methyl 3-(1-benzyl-3,4-dimethylpiperidin-4-yl)benzoate
CID 22645405
1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]pentyl]piperidine
CID 143582650
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
(3R,4R)-1-benzyl-4-hydroxy-4-methyl-3-pentan-3-ylpiperidin-2-one
CID 102520464

Frequently Asked Questions

What is the IUPAC name of 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol?
The IUPAC name of 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol (CID 143021382) is 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol.
What is the SMILES notation for 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol?
The canonical SMILES for 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol is COc1cc(C)c2c3c1CC(CC(C)O)C3(C)CCN2Cc1ccccc1.
What is the InChIKey of 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol?
The InChIKey is WGRGRLCUJMPUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-16-12-21(27-4)20-14-19(13-17(2)26)24(3)10-11-25(23(16)22(20)24)15-18-8-6-5-7-9-18/h5-9,12,17,19,26H,10-11,13-15H2,1-4H3.
What are the key properties of 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol?
1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol has a molecular weight of 365.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-11-methoxy-4,9-dimethyl-7-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-trien-3-yl)propan-2-ol is sourced from PubChem (CID 143021382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).