(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride

C21H26BrClN4O2 — CID 146070521

IUPAC(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
SMILESCOc1ccc(Br)c(C(=O)N2CC(c3nncn3C3CC3)C3(CCCC3)C2)c1.Cl
InChIInChI=1S/C21H25BrN4O2.ClH/c1-28-15-6-7-18(22)16(10-15)20(27)25-11-17(21(12-25)8-2-3-9-21)19-24-23-13-26(19)14-4-5-14;/h6-7,10,13-14,17H,2-5,8-9,11-12H2,1H3;1H
InChIKeySJFHLHAOKJBRHX-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.61
Rot. Bonds4

About (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride

(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride (PubChem CID 146070521) has the molecular formula C21H26BrClN4O2 and a molecular weight of 481.82 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
PubChem CID146070521
Molecular FormulaC21H26BrClN4O2
Molecular Weight481.82 g/mol
Exact Mass480.09
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride
SMILESCOc1ccc(Br)c(C(=O)N2CC(c3nncn3C3CC3)C3(CCCC3)C2)c1.Cl
InChIInChI=1S/C21H25BrN4O2.ClH/c1-28-15-6-7-18(22)16(10-15)20(27)25-11-17(21(12-25)8-2-3-9-21)19-24-23-13-26(19)14-4-5-14;/h6-7,10,13-14,17H,2-5,8-9,11-12H2,1H3;1H
InChIKeySJFHLHAOKJBRHX-UHFFFAOYSA-N
XLogP4.61
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(3,5-dimethoxyphenyl)methanone
CID 155882390
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-(1-methylcyclohexyl)methanone
CID 155881163
[8-(4-cyclopropyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]-pyridin-3-ylmethanone
CID 155882224
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
(4-chloro-2-methoxyphenyl)-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]methanone
CID 155881850
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
1-[1-(2-bromo-5-methoxybenzoyl)azetidin-3-yl]pyrrolidine-2,5-dione
CID 91625264
2-(3-methoxyphenyl)-1-[8-(4-methyl-1,2,4-triazol-3-yl)-6-azaspiro[3.4]octan-6-yl]ethanone
CID 155882152
(2-bromo-5-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261775
1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 146067884
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride (CID 146070521) is (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride is COc1ccc(Br)c(C(=O)N2CC(c3nncn3C3CC3)C3(CCCC3)C2)c1.Cl.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride?
The InChIKey is SJFHLHAOKJBRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O2.ClH/c1-28-15-6-7-18(22)16(10-15)20(27)25-11-17(21(12-25)8-2-3-9-21)19-24-23-13-26(19)14-4-5-14;/h6-7,10,13-14,17H,2-5,8-9,11-12H2,1H3;1H.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride?
(2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride has a molecular weight of 481.82 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-azaspiro[4.4]nonan-2-yl]methanone;hydrochloride is sourced from PubChem (CID 146070521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).