(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol

C24H36N2O4 — CID 98734913

IUPAC(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
SMILESO[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H36N2O4/c27-22(16-28-10-5-21-12-18-1-3-20(21)11-18)15-26-8-6-25(7-9-26)14-19-2-4-23-24(13-19)30-17-29-23/h2,4,13,18,20-22,27H,1,3,5-12,14-17H2/t18-,20-,21-,22+/m0/s1
InChIKeyWTVCCFYXFAGTJX-JKLQHZFJSA-N
MW416.56 g/mol
LogP2.74
Rot. Bonds9

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol (PubChem CID 98734913) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
PubChem CID98734913
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
SMILESO[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H36N2O4/c27-22(16-28-10-5-21-12-18-1-3-20(21)11-18)15-26-8-6-25(7-9-26)14-19-2-4-23-24(13-19)30-17-29-23/h2,4,13,18,20-22,27H,1,3,5-12,14-17H2/t18-,20-,21-,22+/m0/s1
InChIKeyWTVCCFYXFAGTJX-JKLQHZFJSA-N
XLogP2.74
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]propan-2-ol
CID 98184764
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 30633819
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 124853866
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol
CID 98310094
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 124853517
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98588158
(2S)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734908
(2R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734909
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184986
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 2046958
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1,3-benzodioxol-5-yloxy)propan-2-ol
CID 2884916
(2S)-1-[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98184974

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol (CID 98734913) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol is O[C@@H](COCC[C@H]1C[C@H]2CC[C@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
The InChIKey is WTVCCFYXFAGTJX-JKLQHZFJSA-N. The full InChI is InChI=1S/C24H36N2O4/c27-22(16-28-10-5-21-12-18-1-3-20(21)11-18)15-26-8-6-25(7-9-26)14-19-2-4-23-24(13-19)30-17-29-23/h2,4,13,18,20-22,27H,1,3,5-12,14-17H2/t18-,20-,21-,22+/m0/s1.
What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol?
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol has a molecular weight of 416.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethoxy]propan-2-ol is sourced from PubChem (CID 98734913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).