(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C24H29ClN3O+ — CID 7714641

IUPAC(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccccc3Cl)=NN12
InChIInChI=1S/C24H28ClN3O/c1-3-12-27-13-10-24(11-14-27)28-22(19-15-17(2)8-9-23(19)29-24)16-21(26-28)18-6-4-5-7-20(18)25/h4-9,15,22H,3,10-14,16H2,1-2H3/p+1/t22-/m1/s1
InChIKeyJWEDLZSOKGASAB-JOCHJYFZSA-O
MW410.97 g/mol
LogP3.98
Rot. Bonds3

About (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7714641) has the molecular formula C24H29ClN3O+ and a molecular weight of 410.97 g/mol. Its IUPAC name is (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7714641
Molecular FormulaC24H29ClN3O+
Molecular Weight410.97 g/mol
Exact Mass410.20
IUPAC Name(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccccc3Cl)=NN12
InChIInChI=1S/C24H28ClN3O/c1-3-12-27-13-10-24(11-14-27)28-22(19-15-17(2)8-9-23(19)29-24)16-21(26-28)18-6-4-5-7-20(18)25/h4-9,15,22H,3,10-14,16H2,1-2H3/p+1/t22-/m1/s1
InChIKeyJWEDLZSOKGASAB-JOCHJYFZSA-O
XLogP3.98
TPSA29.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.97
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(10bR)-2-(2-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392140
(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-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7431379
(10bR)-2-(2,4-dichlorophenyl)-1',9-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7707731
(10bS)-2-(2-chlorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7407859
(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7714709
(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-(2,5-dimethylphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1417027
(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41033481
(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-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493915
(10bS)-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7420989

Frequently Asked Questions

What is the IUPAC name of (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7714641) is (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is CCC[NH+]1CCC2(CC1)Oc1ccc(C)cc1[C@H]1CC(c3ccccc3Cl)=NN12.
What is the InChIKey of (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is JWEDLZSOKGASAB-JOCHJYFZSA-O. The full InChI is InChI=1S/C24H28ClN3O/c1-3-12-27-13-10-24(11-14-27)28-22(19-15-17(2)8-9-23(19)29-24)16-21(26-28)18-6-4-5-7-20(18)25/h4-9,15,22H,3,10-14,16H2,1-2H3/p+1/t22-/m1/s1.
What are the key properties of (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 410.97 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-2-(2-chlorophenyl)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7714641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).