(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

C24H38N2O2 — CID 100815266

IUPAC(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3/t20-,21-,22+,24+/m0/s1
InChIKeyQMLWWGIZZNRUFZ-ZPFZUWPUSA-N
MW386.58 g/mol
LogP3.40
Rot. Bonds7

About (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol

(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (PubChem CID 100815266) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
PubChem CID100815266
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
SMILESCC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3/t20-,21-,22+,24+/m0/s1
InChIKeyQMLWWGIZZNRUFZ-ZPFZUWPUSA-N
XLogP3.40
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98142661
1-(4-benzylpiperidin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404653
1-(4-phenylpiperazin-1-yl)-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol
CID 3404650
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 98095802
(2R)-1-(4-methylpiperidin-1-yl)-3-[[(1S,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124893223
(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 97287019
(2S)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 100881075
(2R)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol
CID 124759330
1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-2-ol chloride
CID 46863864
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol
CID 2892075
1-(4-benzylpiperazin-1-yl)butan-2-ol
CID 60885718
(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol (CID 100815266) is (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
The InChIKey is QMLWWGIZZNRUFZ-ZPFZUWPUSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-23(2)20-9-10-24(3,15-20)22(23)28-18-21(27)17-26-13-11-25(12-14-26)16-19-7-5-4-6-8-19/h4-8,20-22,27H,9-18H2,1-3H3/t20-,21-,22+,24+/m0/s1.
What are the key properties of (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol?
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol has a molecular weight of 386.58 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-benzylpiperazin-1-yl)-3-[[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propan-2-ol is sourced from PubChem (CID 100815266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).