1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone

C21H26N4O2 — CID 168912175

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
SMILESCc1ccccc1-c1nn(C(=O)N2CCN3CCC2CC3)c2c1CCOC2
InChIInChI=1S/C21H26N4O2/c1-15-4-2-3-5-17(15)20-18-8-13-27-14-19(18)25(22-20)21(26)24-12-11-23-9-6-16(24)7-10-23/h2-5,16H,6-14H2,1H3
InChIKeyOQDRUJLUZGFVOJ-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.68
Rot. Bonds1

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone (PubChem CID 168912175) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
PubChem CID168912175
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone
SMILESCc1ccccc1-c1nn(C(=O)N2CCN3CCC2CC3)c2c1CCOC2
InChIInChI=1S/C21H26N4O2/c1-15-4-2-3-5-17(15)20-18-8-13-27-14-19(18)25(22-20)21(26)24-12-11-23-9-6-16(24)7-10-23/h2-5,16H,6-14H2,1H3
InChIKeyOQDRUJLUZGFVOJ-UHFFFAOYSA-N
XLogP2.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone (CID 168912175) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone is Cc1ccccc1-c1nn(C(=O)N2CCN3CCC2CC3)c2c1CCOC2.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
The InChIKey is OQDRUJLUZGFVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-4-2-3-5-17(15)20-18-8-13-27-14-19(18)25(22-20)21(26)24-12-11-23-9-6-16(24)7-10-23/h2-5,16H,6-14H2,1H3.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone has a molecular weight of 366.47 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[3-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]methanone is sourced from PubChem (CID 168912175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).