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

C25H32N3O3+ — CID 7431379

IUPAC(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(OC)cc3OC)=NN12
InChIInChI=1S/C25H31N3O3/c1-4-13-27-14-11-25(12-15-27)28-22(20-7-5-6-8-23(20)31-25)17-21(26-28)19-10-9-18(29-2)16-24(19)30-3/h5-10,16,22H,4,11-15,17H2,1-3H3/p+1/t22-/m0/s1
InChIKeyIPMGNYYKOOGGAS-QFIPXVFZSA-O
MW422.55 g/mol
LogP3.03
Rot. Bonds5

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

(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 7431379) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID7431379
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCCC[NH+]1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(OC)cc3OC)=NN12
InChIInChI=1S/C25H31N3O3/c1-4-13-27-14-11-25(12-15-27)28-22(20-7-5-6-8-23(20)31-25)17-21(26-28)19-10-9-18(29-2)16-24(19)30-3/h5-10,16,22H,4,11-15,17H2,1-3H3/p+1/t22-/m0/s1
InChIKeyIPMGNYYKOOGGAS-QFIPXVFZSA-O
XLogP3.03
TPSA47.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(10bS)-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7689663
(10bR)-2-(2,4-dimethoxyphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7403752
(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)-9-methyl-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7714641
(10bS)-7-methoxy-2-(4-methylphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7707525
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274
(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-(2,4-dimethoxyphenyl)-7-methoxy-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41014227
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3826292
1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41021259
(10bR)-1'-ethyl-2-(3-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7714709

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 7431379) is (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for (10bS)-2-(2,4-dimethoxyphenyl)-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(c3ccc(OC)cc3OC)=NN12.
What is the InChIKey of (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is IPMGNYYKOOGGAS-QFIPXVFZSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-4-13-27-14-11-25(12-15-27)28-22(20-7-5-6-8-23(20)31-25)17-21(26-28)19-10-9-18(29-2)16-24(19)30-3/h5-10,16,22H,4,11-15,17H2,1-3H3/p+1/t22-/m0/s1.
What are the key properties of (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
(10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 422.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(2,4-dimethoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 7431379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).