4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide

C14H20BrN3O — CID 65470309

IUPAC4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C14H20BrN3O/c1-18-11-3-2-4-12(18)7-10(6-11)17-14(19)13-5-9(15)8-16-13/h5,8,10-12,16H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyRXDWVOXDRQYRDC-UHFFFAOYSA-N
MW326.24 g/mol
LogP2.52
Rot. Bonds2

About 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide

4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 65470309) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID65470309
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide
SMILESCN1C2CCCC1CC(NC(=O)c1cc(Br)c[nH]1)C2
InChIInChI=1S/C14H20BrN3O/c1-18-11-3-2-4-12(18)7-10(6-11)17-14(19)13-5-9(15)8-16-13/h5,8,10-12,16H,2-4,6-7H2,1H3,(H,17,19)
InChIKeyRXDWVOXDRQYRDC-UHFFFAOYSA-N
XLogP2.52
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide (CID 65470309) is 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide is CN1C2CCCC1CC(NC(=O)c1cc(Br)c[nH]1)C2.
What is the InChIKey of 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is RXDWVOXDRQYRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-18-11-3-2-4-12(18)7-10(6-11)17-14(19)13-5-9(15)8-16-13/h5,8,10-12,16H,2-4,6-7H2,1H3,(H,17,19).
What are the key properties of 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 326.24 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 65470309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).