3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C13H14BrN3O4 — CID 166772339

IUPAC3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1cc(Br)nc(NC(=O)C2CC3CC3N2C(=O)O)c1
InChIInChI=1S/C13H14BrN3O4/c1-21-7-4-10(14)15-11(5-7)16-12(18)9-3-6-2-8(6)17(9)13(19)20/h4-6,8-9H,2-3H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyRAHSBDIUSXYPGT-UHFFFAOYSA-N
MW356.18 g/mol
LogP1.93
Rot. Bonds3

About 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 166772339) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID166772339
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOc1cc(Br)nc(NC(=O)C2CC3CC3N2C(=O)O)c1
InChIInChI=1S/C13H14BrN3O4/c1-21-7-4-10(14)15-11(5-7)16-12(18)9-3-6-2-8(6)17(9)13(19)20/h4-6,8-9H,2-3H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyRAHSBDIUSXYPGT-UHFFFAOYSA-N
XLogP1.93
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1R,3S,5R)-3-[(6-bromo-4-fluoro-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318986
6-bromo-4-methoxy-N-methylpyridin-2-amine
CID 133061275
2-[[(1S)-2-(4-methoxyanilino)-1-(4-methoxyphenyl)-2-oxoethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 175695357
2,6-dibromo-4-methoxypyridine
CID 10901569
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)acetyl]-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 72720548
1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 140679256
(1R,3S,5R)-2-N-(3-acetylpyrazolo[5,4-c]pyridin-1-yl)-3-N-(6-bromopyrazin-2-yl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 171400023
(6-bromo-4-methoxy-2-pyridinyl) 2-carbamoyl-4-fluoropyrrolidine-1-carboxylate
CID 142743984
(1R,3S,5R)-2-[2-(4-aminopyrrolo[2,3-b]pyridin-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166518013
methyl 2-(6-bromo-4-methoxy-2-pyridinyl)acetate
CID 133098108
(1R,3S,5R)-3-[[(Z)-2-fluoro-3-phenylbut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 126642896

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 166772339) is 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is COc1cc(Br)nc(NC(=O)C2CC3CC3N2C(=O)O)c1.
What is the InChIKey of 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is RAHSBDIUSXYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c1-21-7-4-10(14)15-11(5-7)16-12(18)9-3-6-2-8(6)17(9)13(19)20/h4-6,8-9H,2-3H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 356.18 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-4-methoxy-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 166772339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).