(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

C16H21BrN4O3 — CID 135318193

IUPAC(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCN(C)Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)O
InChIInChI=1S/C16H21BrN4O3/c1-16-6-10(21(15(23)24)11(16)7-16)14(22)19-13-9(8-20(2)3)4-5-12(17)18-13/h4-5,10-11H,6-8H2,1-3H3,(H,23,24)(H,18,19,22)/t10-,11+,16-/m0/s1
InChIKeyOVHNJHQRXLTVDT-USBNGQNGSA-N
MW397.27 g/mol
LogP2.38
Rot. Bonds4

About (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 135318193) has the molecular formula C16H21BrN4O3 and a molecular weight of 397.27 g/mol. Its IUPAC name is (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID135318193
Molecular FormulaC16H21BrN4O3
Molecular Weight397.27 g/mol
Exact Mass396.08
IUPAC Name(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCN(C)Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)O
InChIInChI=1S/C16H21BrN4O3/c1-16-6-10(21(15(23)24)11(16)7-16)14(22)19-13-9(8-20(2)3)4-5-12(17)18-13/h4-5,10-11H,6-8H2,1-3H3,(H,23,24)(H,18,19,22)/t10-,11+,16-/m0/s1
InChIKeyOVHNJHQRXLTVDT-USBNGQNGSA-N
XLogP2.38
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(6-bromopyridin-2-yl)-1-[(3-cyanophenyl)acetyl]-L-prolinamide
CID 165416437
2-methyl-N-[3-[(5-methyl-2-pyridinyl)amino]propyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 70729992
(2S)-N-(6-bromo-2-pyridinyl)-1-[2-(3-carbamoylphenyl)acetyl]pyrrolidine-2-carboxamide
CID 168298768
(1R,3S,5R)-2-aza-bicyclo[3.1.0]hexane-3-carboxylic acid (6-bromo-pyridin-2-yl)-amide trifluoroacetate salt
CID 122164802
(1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-3-carboxylic acid (6-bromo-pyridin-2-yl)-amide di(trifluoroacetate) salt
CID 86673881
(1R,3S,5R)-2-[2-[2-(2-amino-2-oxoethanimidoyl)-5-fluoroanilino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 90071487
2-[(6-Bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118323505
(2S,4R)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126618327
(1R,3S,5R)-N-(6-bromo-5-fluoro-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126618368
(1R,3S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 126618379
(2S,4R)-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126618411
(1S,5R)-3-[(6-bromo-5-fluoro-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 126622511

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (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) is (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is CN(C)Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(C)C[C@H]2N1C(=O)O.
What is the InChIKey of (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is OVHNJHQRXLTVDT-USBNGQNGSA-N. The full InChI is InChI=1S/C16H21BrN4O3/c1-16-6-10(21(15(23)24)11(16)7-16)14(22)19-13-9(8-20(2)3)4-5-12(17)18-13/h4-5,10-11H,6-8H2,1-3H3,(H,23,24)(H,18,19,22)/t10-,11+,16-/m0/s1.
What are the key properties of (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 397.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-3-[[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 135318193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).