[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

C26H25ClN6O — CID 71553570

IUPAC[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC3CC(C2)CN(c2cnc4cc(Cl)ccc4n2)C3)c1
InChIInChI=1S/C26H25ClN6O/c1-17-3-6-24(33-8-2-7-29-33)21(9-17)26(34)32-15-18-10-19(16-32)14-31(13-18)25-12-28-23-11-20(27)4-5-22(23)30-25/h2-9,11-12,18-19H,10,13-16H2,1H3
InChIKeyNHWQJKFZLJACDI-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.38
Rot. Bonds3

About [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone

[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 71553570) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID71553570
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
SMILESCc1ccc(-n2cccn2)c(C(=O)N2CC3CC(C2)CN(c2cnc4cc(Cl)ccc4n2)C3)c1
InChIInChI=1S/C26H25ClN6O/c1-17-3-6-24(33-8-2-7-29-33)21(9-17)26(34)32-15-18-10-19(16-32)14-31(13-18)25-12-28-23-11-20(27)4-5-22(23)30-25/h2-9,11-12,18-19H,10,13-16H2,1H3
InChIKeyNHWQJKFZLJACDI-UHFFFAOYSA-N
XLogP4.38
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 71553570) is [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is Cc1ccc(-n2cccn2)c(C(=O)N2CC3CC(C2)CN(c2cnc4cc(Cl)ccc4n2)C3)c1.
What is the InChIKey of [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is NHWQJKFZLJACDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c1-17-3-6-24(33-8-2-7-29-33)21(9-17)26(34)32-15-18-10-19(16-32)14-31(13-18)25-12-28-23-11-20(27)4-5-22(23)30-25/h2-9,11-12,18-19H,10,13-16H2,1H3.
What are the key properties of [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 472.98 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-chloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 71553570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).