benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate

C25H27N3O2 — CID 70814282

IUPACbenzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C)c2c(c1)NC1(CCN(C(=O)OCc3ccccc3)CC1)c1cccn1-2
InChIInChI=1S/C25H27N3O2/c1-18-15-19(2)23-21(16-18)26-25(22-9-6-12-28(22)23)10-13-27(14-11-25)24(29)30-17-20-7-4-3-5-8-20/h3-9,12,15-16,26H,10-11,13-14,17H2,1-2H3
InChIKeyWBSHILNKCUDSDX-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.15
Rot. Bonds2

About benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate

benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate (PubChem CID 70814282) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
PubChem CID70814282
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Namebenzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
SMILESCc1cc(C)c2c(c1)NC1(CCN(C(=O)OCc3ccccc3)CC1)c1cccn1-2
InChIInChI=1S/C25H27N3O2/c1-18-15-19(2)23-21(16-18)26-25(22-9-6-12-28(22)23)10-13-27(14-11-25)24(29)30-17-20-7-4-3-5-8-20/h3-9,12,15-16,26H,10-11,13-14,17H2,1-2H3
InChIKeyWBSHILNKCUDSDX-UHFFFAOYSA-N
XLogP5.15
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-(trifluoromethoxy)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate
CID 70814360
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl aziridine-1-carboxylate;silane
CID 158496499
4-(methylamino)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 70380008
2-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)acetic acid
CID 167735638
cyclobutyl-(8,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)methanone
CID 53058161
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 3-(trifluoromethyl)spiro[2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-carboxylate
CID 177203056
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759

Frequently Asked Questions

What is the IUPAC name of benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate (CID 70814282) is benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate is Cc1cc(C)c2c(c1)NC1(CCN(C(=O)OCc3ccccc3)CC1)c1cccn1-2.
What is the InChIKey of benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
The InChIKey is WBSHILNKCUDSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-15-19(2)23-21(16-18)26-25(22-9-6-12-28(22)23)10-13-27(14-11-25)24(29)30-17-20-7-4-3-5-8-20/h3-9,12,15-16,26H,10-11,13-14,17H2,1-2H3.
What are the key properties of benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate?
benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7,9-dimethylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 70814282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).