(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C16H21BrN2O2 — CID 95792187

IUPAC(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@@H]1CN2CCC[C@@H]2CN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H21BrN2O2/c1-11-7-18-4-2-3-13(18)9-19(11)8-12-5-15-16(6-14(12)17)21-10-20-15/h5-6,11,13H,2-4,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyOVPLPMZZWSTAOM-DGCLKSJQSA-N
MW353.26 g/mol
LogP2.85
Rot. Bonds2

About (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 95792187) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID95792187
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESC[C@@H]1CN2CCC[C@@H]2CN1Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H21BrN2O2/c1-11-7-18-4-2-3-13(18)9-19(11)8-12-5-15-16(6-14(12)17)21-10-20-15/h5-6,11,13H,2-4,7-10H2,1H3/t11-,13-/m1/s1
InChIKeyOVPLPMZZWSTAOM-DGCLKSJQSA-N
XLogP2.85
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211287
6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzodioxol-5-ol
CID 78997307
2-bromo-6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 82982960
(3S,8aR)-2-[(5-bromofuran-2-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792117
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124380
(3R,8aR)-2-[(2,5-difluorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 92603779
2,6-dibromo-4-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]phenol
CID 107740382
[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methanamine
CID 80729106
1-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylpiperidine
CID 112799650
(3R,8aR)-3-methyl-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 95792176
N-[[5-methyl-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]thiophen-2-yl]methyl]ethanamine
CID 80719688
4-amino-2-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenol
CID 79940522

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 95792187) is (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is C[C@@H]1CN2CCC[C@@H]2CN1Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is OVPLPMZZWSTAOM-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11-7-18-4-2-3-13(18)9-19(11)8-12-5-15-16(6-14(12)17)21-10-20-15/h5-6,11,13H,2-4,7-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 353.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 95792187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).