(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C24H28N3O3+ — CID 7409631

IUPAC(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12
InChIInChI=1S/C24H27N3O3/c1-2-11-26-12-9-24(10-13-26)27-20(18-5-3-4-6-21(18)30-24)15-19(25-27)17-7-8-22-23(14-17)29-16-28-22/h3-8,14,20H,2,9-13,15-16H2,1H3/p+1/t20-/m1/s1
InChIKeyUESPLQLIAMSYST-HXUWFJFHSA-O
MW406.51 g/mol
LogP2.74
Rot. Bonds3

About (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7409631) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7409631
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12
InChIInChI=1S/C24H27N3O3/c1-2-11-26-12-9-24(10-13-26)27-20(18-5-3-4-6-21(18)30-24)15-19(25-27)17-7-8-22-23(14-17)29-16-28-22/h3-8,14,20H,2,9-13,15-16H2,1H3/p+1/t20-/m1/s1
InChIKeyUESPLQLIAMSYST-HXUWFJFHSA-O
XLogP2.74
TPSA47.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7409631) is (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is CCC[NH+]1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc4c(c3)OCO4)=NN12.
What is the InChIKey of (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is UESPLQLIAMSYST-HXUWFJFHSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-2-11-26-12-9-24(10-13-26)27-20(18-5-3-4-6-21(18)30-24)15-19(25-27)17-7-8-22-23(14-17)29-16-28-22/h3-8,14,20H,2,9-13,15-16H2,1H3/p+1/t20-/m1/s1.
What are the key properties of (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 406.51 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(1,3-benzodioxol-5-yl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7409631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).