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

C24H28N3O3+ — CID 7410570

IUPAC(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCC(C)[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12
InChIInChI=1S/C24H27N3O3/c1-16(2)26-11-9-24(10-12-26)27-20(18-5-3-4-6-21(18)30-24)14-19(25-27)17-7-8-22-23(13-17)29-15-28-22/h3-8,13,16,20H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyZNCTUOFDDJHXKX-FQEVSTJZSA-O
MW406.51 g/mol
LogP2.74
Rot. Bonds2

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

(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7410570) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7410570
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCC(C)[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12
InChIInChI=1S/C24H27N3O3/c1-16(2)26-11-9-24(10-12-26)27-20(18-5-3-4-6-21(18)30-24)14-19(25-27)17-7-8-22-23(13-17)29-15-28-22/h3-8,13,16,20H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1
InChIKeyZNCTUOFDDJHXKX-FQEVSTJZSA-O
XLogP2.74
TPSA47.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
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 (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

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Related Compounds

(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
(10bS)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367311
(10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40892763
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7150369
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7403751
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 25426332
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
(10bS)-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7431118

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7410570) is (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is CC(C)[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCO4)=NN12.
What is the InChIKey of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is ZNCTUOFDDJHXKX-FQEVSTJZSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-16(2)26-11-9-24(10-12-26)27-20(18-5-3-4-6-21(18)30-24)14-19(25-27)17-7-8-22-23(13-17)29-15-28-22/h3-8,13,16,20H,9-12,14-15H2,1-2H3/p+1/t20-/m0/s1.
What are the key properties of (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[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, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(1,3-benzodioxol-5-yl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7410570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).