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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Related Compounds

(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135318193
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
tert-butyl (1R,3S,5R)-5-(aminomethyl)-3-[2-[6-bromo-3-(methoxymethyl)-2-pyridinyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 157293646
(1R,3S,5S)-3-[(6-bromo-3-ethenyl-2-pyridinyl)carbamoyl]-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 135317992
tert-butyl (3S)-5-(aminomethyl)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126653827
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517618
(1R,3S,5S)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[(E)-but-2-enoxy]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166767087
tert-butyl (3S)-3-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-5-[(pent-4-enoylamino)methyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420833
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 135318592
(1R,3S,5R)-2-[2-[3-acetyl-7-(methoxymethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 164517613
(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-bromo-3-(methoxymethyl)-2-pyridinyl]-5-[[3-[(E)-prop-1-enyl]-1,2,4-oxadiazol-5-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 166767161

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).