(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

C25H36N2O4 — CID 2116143

About (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (PubChem CID 2116143) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
• PubChem CID: 2116143
• Molecular Formula: C25H36N2O4
• Molecular Weight: 428.57 g/mol
• Exact Mass: 428.27
• IUPAC Name: (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
• SMILES: CC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@@H]1C2
• InChI: InChI=1S/C25H36N2O4/c1-25(2)20-5-4-19(22(25)12-20)15-29-16-21(28)14-27-9-7-26(8-10-27)13-18-3-6-23-24(11-18)31-17-30-23/h3-4,6,11,20-22,28H,5,7-10,12-17H2,1-2H3/t20-,21+,22-/m0/s1
• InChIKey: JPLZGMGLGQNBBQ-BDTNDASRSA-N
• XLogP: 2.90
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?

The IUPAC name of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol (CID 2116143) is (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol.

What is the SMILES notation for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?

The canonical SMILES for (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is CC1(C)[C@H]2CC=C(COC[C@H](O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)[C@@H]1C2.

What is the InChIKey of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?

The InChIKey is JPLZGMGLGQNBBQ-BDTNDASRSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-25(2)20-5-4-19(22(25)12-20)15-29-16-21(28)14-27-9-7-26(8-10-27)13-18-3-6-23-24(11-18)31-17-30-23/h3-4,6,11,20-22,28H,5,7-10,12-17H2,1-2H3/t20-,21+,22-/m0/s1.

What are the key properties of (2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol?

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol has a molecular weight of 428.57 g/mol, XLogP of 2.90, 8 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-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol is sourced from PubChem (CID 2116143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).