1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C29H31N3O3 — CID 4135234

IUPAC1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc(C2=CC3c4cccc(OC)c4OC4(CCN(Cc5ccccc5)CC4)N3N2)c1
InChIInChI=1S/C29H31N3O3/c1-33-23-11-6-10-22(18-23)25-19-26-24-12-7-13-27(34-2)28(24)35-29(32(26)30-25)14-16-31(17-15-29)20-21-8-4-3-5-9-21/h3-13,18-19,26,30H,14-17,20H2,1-2H3
InChIKeyHRQIHTQSJWUXTJ-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.99
Rot. Bonds5

About 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 4135234) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID4135234
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCOc1cccc(C2=CC3c4cccc(OC)c4OC4(CCN(Cc5ccccc5)CC4)N3N2)c1
InChIInChI=1S/C29H31N3O3/c1-33-23-11-6-10-22(18-23)25-19-26-24-12-7-13-27(34-2)28(24)35-29(32(26)30-25)14-16-31(17-15-29)20-21-8-4-3-5-9-21/h3-13,18-19,26,30H,14-17,20H2,1-2H3
InChIKeyHRQIHTQSJWUXTJ-UHFFFAOYSA-N
XLogP4.99
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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
1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4135235
(10bR)-2-(2-chlorophenyl)-7-methoxyspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 2021583
2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290389
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
(10bR)-1'-benzyl-7-methoxy-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794179
(10bS)-2-(2,4-dimethoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 2335571
1-benzyl-4'-methoxyspiro[piperidine-4,9'-xanthene];hydrochloride
CID 70578492
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
N-[(1R,2R)-2-hydroxy-1'-[(3-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methoxybenzamide
CID 42324711

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 4135234) is 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is COc1cccc(C2=CC3c4cccc(OC)c4OC4(CCN(Cc5ccccc5)CC4)N3N2)c1.
What is the InChIKey of 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is HRQIHTQSJWUXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-33-23-11-6-10-22(18-23)25-19-26-24-12-7-13-27(34-2)28(24)35-29(32(26)30-25)14-16-31(17-15-29)20-21-8-4-3-5-9-21/h3-13,18-19,26,30H,14-17,20H2,1-2H3.
What are the key properties of 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 469.59 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-7-methoxy-2-(3-methoxyphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 4135234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).