(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

C13H15BrN4O2 — CID 120963711

IUPAC(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@@H]2CN(C(=O)c3ccncc3Br)CC[C@@H]21
InChIInChI=1S/C13H15BrN4O2/c1-17-11-3-5-18(7-10(11)16-13(17)20)12(19)8-2-4-15-6-9(8)14/h2,4,6,10-11H,3,5,7H2,1H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyFLQUIMROYLAWON-MNOVXSKESA-N
MW339.19 g/mol
LogP1.08
Rot. Bonds1

About (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (PubChem CID 120963711) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
PubChem CID120963711
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
SMILESCN1C(=O)N[C@@H]2CN(C(=O)c3ccncc3Br)CC[C@@H]21
InChIInChI=1S/C13H15BrN4O2/c1-17-11-3-5-18(7-10(11)16-13(17)20)12(19)8-2-4-15-6-9(8)14/h2,4,6,10-11H,3,5,7H2,1H3,(H,16,20)/t10-,11+/m1/s1
InChIKeyFLQUIMROYLAWON-MNOVXSKESA-N
XLogP1.08
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one with MolForge

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Related Compounds

(3-bromo-4-pyridinyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172648043
(3-bromo-4-pyridinyl)-piperidin-1-ylmethanone
CID 130772047
(4-amino-3-ethylpiperidin-1-yl)-(3-hydroxy-4-pyridinyl)methanone
CID 81458088
[3-ethyl-4-(methylamino)piperidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 114506541
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 81443611
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-hydroxy-4-pyridinyl)methanone
CID 81442594
4-(3-bromopyridine-4-carbonyl)morpholine-3-carboxylic acid
CID 120521701
(3aR,7aS)-1-methyl-5-[1-(2-methylphenyl)cyclobutanecarbonyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963729
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
1-(3-bromopyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120514918
(3-hydroxy-4-pyridinyl)-(4-propylpiperidin-1-yl)methanone
CID 80718021
(3-amino-4-pyridinyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 105071136

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The IUPAC name of (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one (CID 120963711) is (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is CN1C(=O)N[C@@H]2CN(C(=O)c3ccncc3Br)CC[C@@H]21.
What is the InChIKey of (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
The InChIKey is FLQUIMROYLAWON-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-17-11-3-5-18(7-10(11)16-13(17)20)12(19)8-2-4-15-6-9(8)14/h2,4,6,10-11H,3,5,7H2,1H3,(H,16,20)/t10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one?
(3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one has a molecular weight of 339.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-(3-bromopyridine-4-carbonyl)-1-methyl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 120963711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).