(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

C23H34N2O4 — CID 98184764

IUPAC(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
SMILESO[C@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N2O4/c26-21(15-27-14-20-10-17-1-3-19(20)9-17)13-25-7-5-24(6-8-25)12-18-2-4-22-23(11-18)29-16-28-22/h2,4,11,17,19-21,26H,1,3,5-10,12-16H2/t17-,19-,20-,21+/m1/s1
InChIKeyUNWXQKNXCPTZFK-WLRLJWMZSA-N
MW402.54 g/mol
LogP2.35
Rot. Bonds8

About (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

(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 (PubChem CID 98184764) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98184764
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name(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
SMILESO[C@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N2O4/c26-21(15-27-14-20-10-17-1-3-19(20)9-17)13-25-7-5-24(6-8-25)12-18-2-4-22-23(11-18)29-16-28-22/h2,4,11,17,19-21,26H,1,3,5-10,12-16H2/t17-,19-,20-,21+/m1/s1
InChIKeyUNWXQKNXCPTZFK-WLRLJWMZSA-N
XLogP2.35
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 30633819
(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
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 98184781
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
(2R)-1-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 98734867
(2R)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98734816
(2R)-1-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 98184757
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18556869
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
(2S)-1-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 98184750

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@H](COC[C@H]1C[C@@H]2CC[C@@H]1C2)CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (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?
The InChIKey is UNWXQKNXCPTZFK-WLRLJWMZSA-N. The full InChI is InChI=1S/C23H34N2O4/c26-21(15-27-14-20-10-17-1-3-19(20)9-17)13-25-7-5-24(6-8-25)12-18-2-4-22-23(11-18)29-16-28-22/h2,4,11,17,19-21,26H,1,3,5-10,12-16H2/t17-,19-,20-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.54 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98184764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).