10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine

C20H22BrN5O — CID 171844478

IUPAC10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine
SMILES[O-][n+]1cccc(CNc2c3c(nc4c(Br)cnn24)C2(CCCCC2)CC3)c1
InChIInChI=1S/C20H22BrN5O/c21-16-12-23-26-18(22-11-14-5-4-10-25(27)13-14)15-6-9-20(7-2-1-3-8-20)17(15)24-19(16)26/h4-5,10,12-13,22H,1-3,6-9,11H2
InChIKeyZDIFTIDRDOVXRA-UHFFFAOYSA-N
MW428.33 g/mol
LogP3.89
Rot. Bonds3

About 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine

10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine (PubChem CID 171844478) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine.

Molecular Properties

Compound Name10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine
PubChem CID171844478
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine
SMILES[O-][n+]1cccc(CNc2c3c(nc4c(Br)cnn24)C2(CCCCC2)CC3)c1
InChIInChI=1S/C20H22BrN5O/c21-16-12-23-26-18(22-11-14-5-4-10-25(27)13-14)15-6-9-20(7-2-1-3-8-20)17(15)24-19(16)26/h4-5,10,12-13,22H,1-3,6-9,11H2
InChIKeyZDIFTIDRDOVXRA-UHFFFAOYSA-N
XLogP3.89
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine 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 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine?
The IUPAC name of 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine (CID 171844478) is 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine.
What is the SMILES notation for 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine?
The canonical SMILES for 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine is [O-][n+]1cccc(CNc2c3c(nc4c(Br)cnn24)C2(CCCCC2)CC3)c1.
What is the InChIKey of 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine?
The InChIKey is ZDIFTIDRDOVXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c21-16-12-23-26-18(22-11-14-5-4-10-25(27)13-14)15-6-9-20(7-2-1-3-8-20)17(15)24-19(16)26/h4-5,10,12-13,22H,1-3,6-9,11H2.
What are the key properties of 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine?
10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine has a molecular weight of 428.33 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]spiro[1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-6,1'-cyclohexane]-2-amine is sourced from PubChem (CID 171844478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).