[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone

C16H21BrN2O — CID 166255783

IUPAC[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21
InChIInChI=1S/C16H21BrN2O/c1-11-13(4-3-5-14(11)17)16(20)19-9-7-12-6-8-18(2)10-15(12)19/h3-5,12,15H,6-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyXLRCYTRJKJSKCI-IUODEOHRSA-N
MW337.26 g/mol
LogP2.92
Rot. Bonds1

About [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone

[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone (PubChem CID 166255783) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone
PubChem CID166255783
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone
SMILESCc1c(Br)cccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21
InChIInChI=1S/C16H21BrN2O/c1-11-13(4-3-5-14(11)17)16(20)19-9-7-12-6-8-18(2)10-15(12)19/h3-5,12,15H,6-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyXLRCYTRJKJSKCI-IUODEOHRSA-N
XLogP2.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone with MolForge

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Related Compounds

[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 99841224
1-(3-bromo-2-methylbenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364288
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119934451
(3-bromo-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371650
3-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methylpyridin-2-one
CID 131688491
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
[2-(bromomethyl)azepan-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 116639435
[2-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-2-methylphenyl)methanone;hydrochloride
CID 119633395
[(2S)-2-(aminomethyl)piperidin-1-yl]-(3-bromo-2-methylphenyl)methanone
CID 124513776
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-hydroxy-2-methylphenyl)methanone
CID 82829954
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The IUPAC name of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone (CID 166255783) is [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone.
What is the SMILES notation for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The canonical SMILES for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone is Cc1c(Br)cccc1C(=O)N1CC[C@H]2CCN(C)C[C@H]21.
What is the InChIKey of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone?
The InChIKey is XLRCYTRJKJSKCI-IUODEOHRSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11-13(4-3-5-14(11)17)16(20)19-9-7-12-6-8-18(2)10-15(12)19/h3-5,12,15H,6-10H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone?
[(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone has a molecular weight of 337.26 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-(3-bromo-2-methylphenyl)methanone is sourced from PubChem (CID 166255783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).