(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C24H30N3O2+ — CID 7714709

IUPAC(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3cccc(OC)c3)=NN12
InChIInChI=1S/C24H29N3O2/c1-4-26-12-10-24(11-13-26)27-22(20-14-17(2)8-9-23(20)29-24)16-21(25-27)18-6-5-7-19(15-18)28-3/h5-9,14-15,22H,4,10-13,16H2,1-3H3/p+1/t22-/m1/s1
InChIKeyWUYTUXQHKHIYLL-JOCHJYFZSA-O
MW392.52 g/mol
LogP2.94
Rot. Bonds3

About (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7714709) has the molecular formula C24H30N3O2+ and a molecular weight of 392.52 g/mol. Its IUPAC name is (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7714709
Molecular FormulaC24H30N3O2+
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3cccc(OC)c3)=NN12
InChIInChI=1S/C24H29N3O2/c1-4-26-12-10-24(11-13-26)27-22(20-14-17(2)8-9-23(20)29-24)16-21(25-27)18-6-5-7-19(15-18)28-3/h5-9,14-15,22H,4,10-13,16H2,1-3H3/p+1/t22-/m1/s1
InChIKeyWUYTUXQHKHIYLL-JOCHJYFZSA-O
XLogP2.94
TPSA38.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

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Related Compounds

(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7493432
(10bR)-1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010633
(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7714641
4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5029322
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4018364
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7431379
(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-(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-(3,4-dimethoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7367109
(10bS)-7-methoxy-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 6972676

Frequently Asked Questions

What is the IUPAC name of (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7714709) is (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is CC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3cccc(OC)c3)=NN12.
What is the InChIKey of (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is WUYTUXQHKHIYLL-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H29N3O2/c1-4-26-12-10-24(11-13-26)27-22(20-14-17(2)8-9-23(20)29-24)16-21(25-27)18-6-5-7-19(15-18)28-3/h5-9,14-15,22H,4,10-13,16H2,1-3H3/p+1/t22-/m1/s1.
What are the key properties of (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 392.52 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7714709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).