(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C24H27N3O4 — CID 41410142

IUPAC(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-3-28-21-6-4-5-17-19-14-18(16-7-8-20-22(13-16)30-15-29-20)25-27(19)24(31-23(17)21)9-11-26(2)12-10-24/h4-8,13,19H,3,9-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyCXEDLZKMBBJOOW-IBGZPJMESA-N
MW421.50 g/mol
LogP3.78
Rot. Bonds3

About (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 41410142) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID41410142
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21
InChIInChI=1S/C24H27N3O4/c1-3-28-21-6-4-5-17-19-14-18(16-7-8-20-22(13-16)30-15-29-20)25-27(19)24(31-23(17)21)9-11-26(2)12-10-24/h4-8,13,19H,3,9-12,14-15H2,1-2H3/t19-/m0/s1
InChIKeyCXEDLZKMBBJOOW-IBGZPJMESA-N
XLogP3.78
TPSA55.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] with MolForge

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Related Compounds

3-(7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl)phenol
CID 18584889
(10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41079696
1-[2-(3,4-dimethylphenyl)-7-ethoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 18584903
3-[(10bR)-7-ethoxy-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 41410261
(10bR)-2-(4-fluorophenyl)-7-methoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177491
1-(7-ethoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 5104865
ethyl (10bR)-7-ethoxy-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 41410105
1-[(10bS)-2-(4-ethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41410117
(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)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
(10bS)-2-(1,3-benzodioxol-5-yl)-1'-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40892763
(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941

Frequently Asked Questions

What is the IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 41410142) is (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CCOc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3ccc4c(c3)OCO4)C[C@@H]21.
What is the InChIKey of (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is CXEDLZKMBBJOOW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O4/c1-3-28-21-6-4-5-17-19-14-18(16-7-8-20-22(13-16)30-15-29-20)25-27(19)24(31-23(17)21)9-11-26(2)12-10-24/h4-8,13,19H,3,9-12,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 421.50 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-2-(1,3-benzodioxol-5-yl)-7-ethoxy-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 41410142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).