(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C15H20BrN3O — CID 135317505

IUPAC(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCc1cc(Br)nc(NC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2)c1
InChIInChI=1S/C15H20BrN3O/c1-3-4-9-5-12(16)18-13(6-9)19-14(20)10-7-15(2)8-11(15)17-10/h5-6,10-11,17H,3-4,7-8H2,1-2H3,(H,18,19,20)/t10-,11+,15-/m0/s1
InChIKeyHKDJOGNQGUUJNJ-RWSFTLGLSA-N
MW338.25 g/mol
LogP2.88
Rot. Bonds4

About (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317505) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317505
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCCCc1cc(Br)nc(NC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2)c1
InChIInChI=1S/C15H20BrN3O/c1-3-4-9-5-12(16)18-13(6-9)19-14(20)10-7-15(2)8-11(15)17-10/h5-6,10-11,17H,3-4,7-8H2,1-2H3,(H,18,19,20)/t10-,11+,15-/m0/s1
InChIKeyHKDJOGNQGUUJNJ-RWSFTLGLSA-N
XLogP2.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317505) is (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CCCc1cc(Br)nc(NC(=O)[C@@H]2C[C@@]3(C)C[C@H]3N2)c1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is HKDJOGNQGUUJNJ-RWSFTLGLSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-4-9-5-12(16)18-13(6-9)19-14(20)10-7-15(2)8-11(15)17-10/h5-6,10-11,17H,3-4,7-8H2,1-2H3,(H,18,19,20)/t10-,11+,15-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-4-propyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).