propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate

C19H27BrN2O2 — CID 126590066

IUPACpropan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CC3C(C2)C3(C)C)c1Br
InChIInChI=1S/C19H27BrN2O2/c1-10(2)24-16(23)7-13-11(3)21-12(4)17(20)18(13)22-8-14-15(9-22)19(14,5)6/h10,14-15H,7-9H2,1-6H3
InChIKeyQDZQNBCKPKWULH-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.05
Rot. Bonds4

About propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126590066) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126590066
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Namepropan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(CC(=O)OC(C)C)c(N2CC3C(C2)C3(C)C)c1Br
InChIInChI=1S/C19H27BrN2O2/c1-10(2)24-16(23)7-13-11(3)21-12(4)17(20)18(13)22-8-14-15(9-22)19(14,5)6/h10,14-15H,7-9H2,1-6H3
InChIKeyQDZQNBCKPKWULH-UHFFFAOYSA-N
XLogP4.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate (CID 126590066) is propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(CC(=O)OC(C)C)c(N2CC3C(C2)C3(C)C)c1Br.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is QDZQNBCKPKWULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-10(2)24-16(23)7-13-11(3)21-12(4)17(20)18(13)22-8-14-15(9-22)19(14,5)6/h10,14-15H,7-9H2,1-6H3.
What are the key properties of propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 395.34 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126590066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).