(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C20H22Br2N2 — CID 14245867

IUPAC(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCN1C[C@@H]2CCCN2[C@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N2/c1-23-13-18-3-2-12-24(18)20(15-6-10-17(22)11-7-15)19(23)14-4-8-16(21)9-5-14/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyBOZAIZAWEADFSA-XUVXKRRUSA-N
MW450.22 g/mol
LogP5.40
Rot. Bonds2

About (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 14245867) has the molecular formula C20H22Br2N2 and a molecular weight of 450.22 g/mol. Its IUPAC name is (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID14245867
Molecular FormulaC20H22Br2N2
Molecular Weight450.22 g/mol
Exact Mass448.01
IUPAC Name(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCN1C[C@@H]2CCCN2[C@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C20H22Br2N2/c1-23-13-18-3-2-12-24(18)20(15-6-10-17(22)11-7-15)19(23)14-4-8-16(21)9-5-14/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19+,20+/m0/s1
InChIKeyBOZAIZAWEADFSA-XUVXKRRUSA-N
XLogP5.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.22
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

3-(4-bromophenyl)-1-methylpiperidine
CID 58367593
1-[3-(4-bromophenyl)cyclobutyl]-2-methylpyrrolidine
CID 67057685
(2S)-1-[3-(4-bromophenyl)cyclobutyl]-2-methylpyrrolidine
CID 67057635
2-(4-bromophenyl)pyrrolidin-1-amine
CID 83542523
N-[3-(4-bromophenyl)cyclobutyl]-1-methylpiperidin-3-amine
CID 61211031
(2S)-N-[(4-bromophenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 146358139
(3aS,4S,8aS,8bR)-4-(4-bromophenyl)-2-(4-fluorophenyl)-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 41069239
(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
3-(4-bromophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]cyclobutan-1-amine
CID 107167321
(14R)-7,14-bis(4-bromophenyl)-6,13-dimethyl-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 16758885
[(2S,3R)-1-methyl-2-(4-methylphenyl)piperidin-3-yl]methanamine
CID 82393146
[2-(3,4-dibromophenyl)-1-methylpiperidin-3-yl]methanamine
CID 114077559

Frequently Asked Questions

What is the IUPAC name of (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 14245867) is (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CN1C[C@@H]2CCCN2[C@H](c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is BOZAIZAWEADFSA-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H22Br2N2/c1-23-13-18-3-2-12-24(18)20(15-6-10-17(22)11-7-15)19(23)14-4-8-16(21)9-5-14/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19+,20+/m0/s1.
What are the key properties of (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 450.22 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,8aS)-3,4-bis(4-bromophenyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 14245867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).