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

C26H24Cl2N6O — CID 71553999

IUPAC[7-(6,7-dichloroquinoxalin-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)c(Cl)cc4n2)C3)c1
InChIInChI=1S/C26H24Cl2N6O/c1-16-3-4-24(34-6-2-5-30-34)19(7-16)26(35)33-14-17-8-18(15-33)13-32(12-17)25-11-29-22-9-20(27)21(28)10-23(22)31-25/h2-7,9-11,17-18H,8,12-15H2,1H3
InChIKeyMDLNECGEJRQDKA-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.03
Rot. Bonds3

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

[7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (PubChem CID 71553999) has the molecular formula C26H24Cl2N6O and a molecular weight of 507.43 g/mol. Its IUPAC name is [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
PubChem CID71553999
Molecular FormulaC26H24Cl2N6O
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Name[7-(6,7-dichloroquinoxalin-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)c(Cl)cc4n2)C3)c1
InChIInChI=1S/C26H24Cl2N6O/c1-16-3-4-24(34-6-2-5-30-34)19(7-16)26(35)33-14-17-8-18(15-33)13-32(12-17)25-11-29-22-9-20(27)21(28)10-23(22)31-25/h2-7,9-11,17-18H,8,12-15H2,1H3
InChIKeyMDLNECGEJRQDKA-UHFFFAOYSA-N
XLogP5.03
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone (CID 71553999) is [7-(6,7-dichloroquinoxalin-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-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [7-(6,7-dichloroquinoxalin-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)c(Cl)cc4n2)C3)c1.
What is the InChIKey of [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
The InChIKey is MDLNECGEJRQDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N6O/c1-16-3-4-24(34-6-2-5-30-34)19(7-16)26(35)33-14-17-8-18(15-33)13-32(12-17)25-11-29-22-9-20(27)21(28)10-23(22)31-25/h2-7,9-11,17-18H,8,12-15H2,1H3.
What are the key properties of [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone?
[7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone has a molecular weight of 507.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6,7-dichloroquinoxalin-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 71553999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).