(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C13H18BrN3O — CID 81483261

IUPAC(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H18BrN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3
InChIKeyKRHDLPWUTZTVOE-UHFFFAOYSA-N
MW312.21 g/mol
LogP1.75
Rot. Bonds1

About (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 81483261) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID81483261
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCn1cc(Br)cc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H18BrN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3
InChIKeyKRHDLPWUTZTVOE-UHFFFAOYSA-N
XLogP1.75
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone 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

(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dibromophenyl)methanone
CID 107973543
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 81483265
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
CID 119638645
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 96565183
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 66213347
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 114196492

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 81483261) is (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cn1cc(Br)cc1C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is KRHDLPWUTZTVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 312.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 81483261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).