(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C8H15BrN2 — CID 89020740

IUPAC(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CCC[C@H]2CN(Br)C[C@H]21
InChIInChI=1S/C8H15BrN2/c1-10-4-2-3-7-5-11(9)6-8(7)10/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyFNALTCZOUFUXRG-JGVFFNPUSA-N
MW219.13 g/mol
LogP1.32
Rot. Bonds

About (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 89020740) has the molecular formula C8H15BrN2 and a molecular weight of 219.13 g/mol. Its IUPAC name is (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID89020740
Molecular FormulaC8H15BrN2
Molecular Weight219.13 g/mol
Exact Mass218.04
IUPAC Name(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CCC[C@H]2CN(Br)C[C@H]21
InChIInChI=1S/C8H15BrN2/c1-10-4-2-3-7-5-11(9)6-8(7)10/h7-8H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyFNALTCZOUFUXRG-JGVFFNPUSA-N
XLogP1.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclobutan-1-amine
CID 81205762
1-methyl-6-methylsulfonyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81206466
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbaldehyde
CID 81205443
(2R)-2-cyclobutyl-1,4-dimethylpiperazine
CID 170608079
tert-butyl (4aR,7aR)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 155324247
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propanethioamide
CID 81199763
(4aS,7aS)-6-methanidyl-1-methyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ium
CID 59704451
N'-amino-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboximidamide
CID 81199645
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-6-ol
CID 20513234

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 89020740) is (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1CCC[C@H]2CN(Br)C[C@H]21.
What is the InChIKey of (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is FNALTCZOUFUXRG-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H15BrN2/c1-10-4-2-3-7-5-11(9)6-8(7)10/h7-8H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 219.13 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-bromo-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 89020740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).