1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

C26H28N3O2S+ — CID 4135235

IUPAC1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](Cc3ccccc3)CC1)N1NC(c3cccs3)=CC21
InChIInChI=1S/C26H27N3O2S/c1-30-23-10-5-9-20-22-17-21(24-11-6-16-32-24)27-29(22)26(31-25(20)23)12-14-28(15-13-26)18-19-7-3-2-4-8-19/h2-11,16-17,22,27H,12-15,18H2,1H3/p+1
InChIKeyMJHNHNNMMZFUDA-UHFFFAOYSA-O
MW446.60 g/mol
LogP3.63
Rot. Bonds4

About 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]

1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (PubChem CID 4135235) has the molecular formula C26H28N3O2S+ and a molecular weight of 446.60 g/mol. Its IUPAC name is 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].

Molecular Properties

Compound Name1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
PubChem CID4135235
Molecular FormulaC26H28N3O2S+
Molecular Weight446.60 g/mol
Exact Mass446.19
IUPAC Name1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
SMILESCOc1cccc2c1OC1(CC[NH+](Cc3ccccc3)CC1)N1NC(c3cccs3)=CC21
InChIInChI=1S/C26H27N3O2S/c1-30-23-10-5-9-20-22-17-21(24-11-6-16-32-24)27-29(22)26(31-25(20)23)12-14-28(15-13-26)18-19-7-3-2-4-8-19/h2-11,16-17,22,27H,12-15,18H2,1H3/p+1
InChIKeyMJHNHNNMMZFUDA-UHFFFAOYSA-O
XLogP3.63
TPSA38.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] with MolForge

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Related Compounds

1'-benzyl-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 3330107
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
1'-benzyl-2-(4-fluorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 5111279
1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4135234
1'-benzyl-7-methoxy-2-(5-methylfuran-2-yl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290404
1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2021583
(10bR)-1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794179
5-(2,5-dimethoxyphenyl)-7-methoxy-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 4152524
7-methoxy-4'-methyl-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5011745
1-[(10bR)-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 7440848
(5R,10bR)-5-(2-ethoxyphenyl)-2-thiophen-2-yl-5,10b-dihydro-3H-pyrazolo[1,5-c][1,3]benzoxazine
CID 2147821

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The IUPAC name of 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] (CID 4135235) is 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium].
What is the SMILES notation for 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The canonical SMILES for 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is COc1cccc2c1OC1(CC[NH+](Cc3ccccc3)CC1)N1NC(c3cccs3)=CC21.
What is the InChIKey of 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
The InChIKey is MJHNHNNMMZFUDA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O2S/c1-30-23-10-5-9-20-22-17-21(24-11-6-16-32-24)27-29(22)26(31-25(20)23)12-14-28(15-13-26)18-19-7-3-2-4-8-19/h2-11,16-17,22,27H,12-15,18H2,1H3/p+1.
What are the key properties of 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]?
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] has a molecular weight of 446.60 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium] is sourced from PubChem (CID 4135235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).