(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H18BrN3 — CID 99841141

IUPAC(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)c1
InChIInChI=1S/C13H18BrN3/c1-9-3-12(14)13(15-4-9)17-7-10-5-16(2)6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+
InChIKeyGEJFCNXJRGCCHM-PHIMTYICSA-N
MW296.21 g/mol
LogP2.15
Rot. Bonds1

About (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 99841141) has the molecular formula C13H18BrN3 and a molecular weight of 296.21 g/mol. Its IUPAC name is (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID99841141
Molecular FormulaC13H18BrN3
Molecular Weight296.21 g/mol
Exact Mass295.07
IUPAC Name(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCc1cnc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)c1
InChIInChI=1S/C13H18BrN3/c1-9-3-12(14)13(15-4-9)17-7-10-5-16(2)6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+
InChIKeyGEJFCNXJRGCCHM-PHIMTYICSA-N
XLogP2.15
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(E)-N'-(5-Bromo-3-methylpyridin-2-yl)-N,N-dimethylmethanimidamide
CID 2747636
5-bromo-1-methyl-1H,2H,3H-pyrrolo(2,3-b)pyridine
CID 58730933
5-Bromo-N,3-dimethyl-N-(oxolan-3-ylmethyl)pyridin-2-amine
CID 71920301
5-Bromo-N,3-dimethylpyridin-2-amine
CID 18329367
N,N-dimethyl-5-{[(3aR*,6aS*)-5-methylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methyl}pyridin-2-amine
CID 77092678
3-bromo-5-methyl-2-[(3R)-3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine
CID 99841091
3-bromo-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 22000225
(3-Bromo-5-trifluoromethylpyridin-2-yl)(cyclopentylmethyl)ethylamine
CID 57617585
(3R,3'R)-1'-(5-Bromo-pyridin-2-yl)-3-fluoro-[1,3']bipyrrolidinyl
CID 66673622
(3R,3'S)-1'-(5-Bromo-pyridin-2-yl)-3-fluoro-[1,3']bipyrrolidinyl
CID 66673757
5-bromo-3-(fluoromethyl)-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 68372892
(3R)-1-[3-bromo-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-amine
CID 68809063

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 99841141) is (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cc1cnc(N2C[C@H]3CN(C)C[C@H]3C2)c(Br)c1.
What is the InChIKey of (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is GEJFCNXJRGCCHM-PHIMTYICSA-N. The full InChI is InChI=1S/C13H18BrN3/c1-9-3-12(14)13(15-4-9)17-7-10-5-16(2)6-11(10)8-17/h3-4,10-11H,5-8H2,1-2H3/t10-,11+.
What are the key properties of (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 296.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(3-bromo-5-methyl-2-pyridinyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 99841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).