4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid

C15H20BrN3O2 — CID 18622508

IUPAC4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid
SMILESNC1CCc2c(Br)ccc(N3CCN(C(=O)O)CC3)c2C1
InChIInChI=1S/C15H20BrN3O2/c16-13-3-4-14(12-9-10(17)1-2-11(12)13)18-5-7-19(8-6-18)15(20)21/h3-4,10H,1-2,5-9,17H2,(H,20,21)
InChIKeyDMBIUEMOERYWHC-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.07
Rot. Bonds1

About 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid

4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid (PubChem CID 18622508) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid
PubChem CID18622508
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid
SMILESNC1CCc2c(Br)ccc(N3CCN(C(=O)O)CC3)c2C1
InChIInChI=1S/C15H20BrN3O2/c16-13-3-4-14(12-9-10(17)1-2-11(12)13)18-5-7-19(8-6-18)15(20)21/h3-4,10H,1-2,5-9,17H2,(H,20,21)
InChIKeyDMBIUEMOERYWHC-UHFFFAOYSA-N
XLogP2.07
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid 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 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid (CID 18622508) is 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid is NC1CCc2c(Br)ccc(N3CCN(C(=O)O)CC3)c2C1.
What is the InChIKey of 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid?
The InChIKey is DMBIUEMOERYWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-13-3-4-14(12-9-10(17)1-2-11(12)13)18-5-7-19(8-6-18)15(20)21/h3-4,10H,1-2,5-9,17H2,(H,20,21).
What are the key properties of 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid?
4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid has a molecular weight of 354.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 18622508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).