(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol

C24H32N2O — CID 127050366

IUPAC(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol
SMILESO[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIInChI=1S/C24H32N2O/c27-24-13-21-16-26(14-18-7-2-1-3-8-18)23(24)17-25(21)15-20-11-6-10-19-9-4-5-12-22(19)20/h4-6,9-12,18,21,23-24,27H,1-3,7-8,13-17H2/t21-,23+,24+/m1/s1
InChIKeyZDHKZYYYAXUGJL-NHTMILBNSA-N
MW364.53 g/mol
LogP4.04
Rot. Bonds4

About (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol

(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol (PubChem CID 127050366) has the molecular formula C24H32N2O and a molecular weight of 364.53 g/mol. Its IUPAC name is (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol.

Molecular Properties

Compound Name(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol
PubChem CID127050366
Molecular FormulaC24H32N2O
Molecular Weight364.53 g/mol
Exact Mass364.25
IUPAC Name(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol
SMILESO[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12
InChIInChI=1S/C24H32N2O/c27-24-13-21-16-26(14-18-7-2-1-3-8-18)23(24)17-25(21)15-20-11-6-10-19-9-4-5-12-22(19)20/h4-6,9-12,18,21,23-24,27H,1-3,7-8,13-17H2/t21-,23+,24+/m1/s1
InChIKeyZDHKZYYYAXUGJL-NHTMILBNSA-N
XLogP4.04
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol with MolForge

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Related Compounds

(3R,4R)-1-[(4-fluorophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 449639
Aminobenzovesamicol
CID 10390222
3-IPPPS-naphthalene
CID 190926
trans-1-(4-Fluorobenzyl)-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 9999116
(3R,4R)-1-[(4-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 10096519
(3R,4R)-1-[(4-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
CID 10414185
(3R,4R)-1-[(2-iodophenyl)methyl]-3-(4-phenylpiperidin-1-yl)piperidin-4-ol
CID 44320744
2-[(2R)-4-(cyclohexylmethyl)-1-(naphthalen-1-ylmethyl)piperazin-2-yl]ethanol
CID 90655530
1-(9-Anthracenylmethyl)-3-piperidinol
CID 2845863
1-(1-Pyrenylmethyl)-3-piperidinol
CID 2846028
(3R,4R)-1-[(4-fluorophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
CID 10364121
(3R,4R)-1-[(2-iodophenyl)methyl]-3-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-ylpiperidin-4-ol
CID 11756276

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol?
The IUPAC name of (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol (CID 127050366) is (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol.
What is the SMILES notation for (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol?
The canonical SMILES for (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol is O[C@H]1C[C@@H]2CN(CC3CCCCC3)[C@H]1CN2Cc1cccc2ccccc12.
What is the InChIKey of (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol?
The InChIKey is ZDHKZYYYAXUGJL-NHTMILBNSA-N. The full InChI is InChI=1S/C24H32N2O/c27-24-13-21-16-26(14-18-7-2-1-3-8-18)23(24)17-25(21)15-20-11-6-10-19-9-4-5-12-22(19)20/h4-6,9-12,18,21,23-24,27H,1-3,7-8,13-17H2/t21-,23+,24+/m1/s1.
What are the key properties of (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol?
(1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol has a molecular weight of 364.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-2-(cyclohexylmethyl)-5-(naphthalen-1-ylmethyl)-2,5-diazabicyclo[2.2.2]octan-7-ol is sourced from PubChem (CID 127050366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).