5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C15H19BrN4O4 — CID 135318139

IUPAC5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOCc1ccc(Br)nc1NC(=O)C1CC2(CN)CC2N1C(=O)O
InChIInChI=1S/C15H19BrN4O4/c1-24-6-8-2-3-11(16)18-12(8)19-13(21)9-4-15(7-17)5-10(15)20(9)14(22)23/h2-3,9-10H,4-7,17H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyQXNGXOWAJLMPIG-UHFFFAOYSA-N
MW399.25 g/mol
LogP1.40
Rot. Bonds5

About 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 135318139) has the molecular formula C15H19BrN4O4 and a molecular weight of 399.25 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID135318139
Molecular FormulaC15H19BrN4O4
Molecular Weight399.25 g/mol
Exact Mass398.06
IUPAC Name5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCOCc1ccc(Br)nc1NC(=O)C1CC2(CN)CC2N1C(=O)O
InChIInChI=1S/C15H19BrN4O4/c1-24-6-8-2-3-11(16)18-12(8)19-13(21)9-4-15(7-17)5-10(15)20(9)14(22)23/h2-3,9-10H,4-7,17H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyQXNGXOWAJLMPIG-UHFFFAOYSA-N
XLogP1.40
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 135318139) is 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is COCc1ccc(Br)nc1NC(=O)C1CC2(CN)CC2N1C(=O)O.
What is the InChIKey of 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is QXNGXOWAJLMPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O4/c1-24-6-8-2-3-11(16)18-12(8)19-13(21)9-4-15(7-17)5-10(15)20(9)14(22)23/h2-3,9-10H,4-7,17H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 399.25 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 135318139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).