methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

C19H26BrN3O2 — CID 118263624

IUPACmethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1
InChIInChI=1S/C19H26BrN3O2/c1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3
InChIKeyZGJBZSWNOLYGAD-UHFFFAOYSA-N
MW408.34 g/mol
LogP3.33
Rot. Bonds3

About methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate

methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (PubChem CID 118263624) has the molecular formula C19H26BrN3O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
PubChem CID118263624
Molecular FormulaC19H26BrN3O2
Molecular Weight408.34 g/mol
Exact Mass407.12
IUPAC Namemethyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1
InChIInChI=1S/C19H26BrN3O2/c1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3
InChIKeyZGJBZSWNOLYGAD-UHFFFAOYSA-N
XLogP3.33
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate (CID 118263624) is methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is COC(=O)c1cc(Br)cnc1N1CC2CN(C3CCCCC3)CC2C1.
What is the InChIKey of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
The InChIKey is ZGJBZSWNOLYGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2/c1-25-19(24)17-7-15(20)8-21-18(17)23-11-13-9-22(10-14(13)12-23)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3.
What are the key properties of methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate?
methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate has a molecular weight of 408.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-cyclohexyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)pyridine-3-carboxylate is sourced from PubChem (CID 118263624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).