methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate

C21H24BrN3O4 — CID 177222307

IUPACmethyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2n1CCN(Cc1ccc(C(=O)N(C)C)cc1)C21COC1
InChIInChI=1S/C21H24BrN3O4/c1-23(2)19(26)15-6-4-14(5-7-15)11-24-8-9-25-17(20(27)28-3)10-16(22)18(25)21(24)12-29-13-21/h4-7,10H,8-9,11-13H2,1-3H3
InChIKeyQEHLAURGTSTZSO-UHFFFAOYSA-N
MW462.34 g/mol
LogP2.48
Rot. Bonds4

About methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate

methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate (PubChem CID 177222307) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
PubChem CID177222307
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Namemethyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
SMILESCOC(=O)c1cc(Br)c2n1CCN(Cc1ccc(C(=O)N(C)C)cc1)C21COC1
InChIInChI=1S/C21H24BrN3O4/c1-23(2)19(26)15-6-4-14(5-7-15)11-24-8-9-25-17(20(27)28-3)10-16(22)18(25)21(24)12-29-13-21/h4-7,10H,8-9,11-13H2,1-3H3
InChIKeyQEHLAURGTSTZSO-UHFFFAOYSA-N
XLogP2.48
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-8-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate
CID 177222588
methyl 2-[[4-(dimethylcarbamoyl)phenyl]methyl]-8-fluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxylate
CID 177222583
tert-butyl N-[4-[[[7-[[4-(dimethylcarbamoyl)phenyl]methyl]-1-(trifluoromethyl)spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamate
CID 177222456
N-[4-[[[2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carbonyl]amino]methyl]phenyl]-2-oxa-7-azaspiro[3.5]nonane-7-carboxamide
CID 177222654
N-[(1-acetylpiperidin-4-yl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222741
N-[[4-(bicyclo[1.1.1]pentane-1-carbonylamino)phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222312
7-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,1'-cyclobutane]-3-carboxylic acid
CID 177222650
N,N-dimethyl-4-(morpholin-4-ylmethyl)benzamide
CID 43918660
N-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222533
methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
CID 124626482
4-[(1',1'-difluorospiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-cyclobutane]-2-yl)methyl]-N,N-dimethylbenzamide
CID 177222753
N-[[4-[(3-cyanoazetidine-1-carbonyl)amino]phenyl]methyl]-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,1'-cyclobutane]-6-carboxamide
CID 177222536

Frequently Asked Questions

What is the IUPAC name of methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate?
The IUPAC name of methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate (CID 177222307) is methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate.
What is the SMILES notation for methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate?
The canonical SMILES for methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate is COC(=O)c1cc(Br)c2n1CCN(Cc1ccc(C(=O)N(C)C)cc1)C21COC1.
What is the InChIKey of methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate?
The InChIKey is QEHLAURGTSTZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-23(2)19(26)15-6-4-14(5-7-15)11-24-8-9-25-17(20(27)28-3)10-16(22)18(25)21(24)12-29-13-21/h4-7,10H,8-9,11-13H2,1-3H3.
What are the key properties of methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate?
methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate has a molecular weight of 462.34 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-bromo-2-[[4-(dimethylcarbamoyl)phenyl]methyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-oxetane]-6-carboxylate is sourced from PubChem (CID 177222307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).