(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]

C23H26N3O3+ — CID 7367311

IUPAC(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]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCCO4)=NN12
InChIInChI=1S/C23H25N3O3/c1-25-10-8-23(9-11-25)26-19(17-4-2-3-5-20(17)29-23)15-18(24-26)16-6-7-21-22(14-16)28-13-12-27-21/h2-7,14,19H,8-13,15H2,1H3/p+1/t19-/m0/s1
InChIKeyCTXUHOOUQNQRMK-IBGZPJMESA-O
MW392.48 g/mol
LogP2.01
Rot. Bonds1

About (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]

(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] (PubChem CID 7367311) has the molecular formula C23H26N3O3+ and a molecular weight of 392.48 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID7367311
Molecular FormulaC23H26N3O3+
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name(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]
SMILESC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCCO4)=NN12
InChIInChI=1S/C23H25N3O3/c1-25-10-8-23(9-11-25)26-19(17-4-2-3-5-20(17)29-23)15-18(24-26)16-6-7-21-22(14-16)28-13-12-27-21/h2-7,14,19H,8-13,15H2,1H3/p+1/t19-/m0/s1
InChIKeyCTXUHOOUQNQRMK-IBGZPJMESA-O
XLogP2.01
TPSA47.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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] with MolForge

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Related Compounds

(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
(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
(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
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
(10bR)-2-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(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
(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
(10bR)-2-(furan-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6954473
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7420990
(10bS)-2-(5-bromothiophen-2-yl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392158
(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

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc4c(c3)OCCO4)=NN12.
What is the InChIKey of (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]?
The InChIKey is CTXUHOOUQNQRMK-IBGZPJMESA-O. The full InChI is InChI=1S/C23H25N3O3/c1-25-10-8-23(9-11-25)26-19(17-4-2-3-5-20(17)29-23)15-18(24-26)16-6-7-21-22(14-16)28-13-12-27-21/h2-7,14,19H,8-13,15H2,1H3/p+1/t19-/m0/s1.
What are the key properties of (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]?
(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] has a molecular weight of 392.48 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 7367311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).