(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

C12H16Br2ClN3 — CID 120660850

IUPAC(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESBrc1cnc(CN2C[C@H]3CNC[C@H]3C2)c(Br)c1.Cl
InChIInChI=1S/C12H15Br2N3.ClH/c13-10-1-11(14)12(16-4-10)7-17-5-8-2-15-3-9(8)6-17;/h1,4,8-9,15H,2-3,5-7H2;1H/t8-,9+;
InChIKeyZWTGCPVPFAQVFK-UFIFRZAQSA-N
MW397.54 g/mol
LogP2.68
Rot. Bonds2

About (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride

(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (PubChem CID 120660850) has the molecular formula C12H16Br2ClN3 and a molecular weight of 397.54 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.

Molecular Properties

Compound Name(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
PubChem CID120660850
Molecular FormulaC12H16Br2ClN3
Molecular Weight397.54 g/mol
Exact Mass394.94
IUPAC Name(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
SMILESBrc1cnc(CN2C[C@H]3CNC[C@H]3C2)c(Br)c1.Cl
InChIInChI=1S/C12H15Br2N3.ClH/c13-10-1-11(14)12(16-4-10)7-17-5-8-2-15-3-9(8)6-17;/h1,4,8-9,15H,2-3,5-7H2;1H/t8-,9+;
InChIKeyZWTGCPVPFAQVFK-UFIFRZAQSA-N
XLogP2.68
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The IUPAC name of (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride (CID 120660850) is (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride.
What is the SMILES notation for (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The canonical SMILES for (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is Brc1cnc(CN2C[C@H]3CNC[C@H]3C2)c(Br)c1.Cl.
What is the InChIKey of (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
The InChIKey is ZWTGCPVPFAQVFK-UFIFRZAQSA-N. The full InChI is InChI=1S/C12H15Br2N3.ClH/c13-10-1-11(14)12(16-4-10)7-17-5-8-2-15-3-9(8)6-17;/h1,4,8-9,15H,2-3,5-7H2;1H/t8-,9+;.
What are the key properties of (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride?
(3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride has a molecular weight of 397.54 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3,5-dibromo-2-pyridinyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride is sourced from PubChem (CID 120660850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).