2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C22H24N4O3 — CID 122280353

IUPAC2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCC(C(=O)N1CCCC(c2nc3ccccc3o2)C1)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C22H24N4O3/c1-14(26-20(27)12-15-6-4-9-17(15)24-26)22(28)25-11-5-7-16(13-25)21-23-18-8-2-3-10-19(18)29-21/h2-3,8,10,12,14,16H,4-7,9,11,13H2,1H3
InChIKeyQHCVPKQFQHSYQP-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.84
Rot. Bonds3

About 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 122280353) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID122280353
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESCC(C(=O)N1CCCC(c2nc3ccccc3o2)C1)n1nc2c(cc1=O)CCC2
InChIInChI=1S/C22H24N4O3/c1-14(26-20(27)12-15-6-4-9-17(15)24-26)22(28)25-11-5-7-16(13-25)21-23-18-8-2-3-10-19(18)29-21/h2-3,8,10,12,14,16H,4-7,9,11,13H2,1H3
InChIKeyQHCVPKQFQHSYQP-UHFFFAOYSA-N
XLogP2.84
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 122280353) is 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is CC(C(=O)N1CCCC(c2nc3ccccc3o2)C1)n1nc2c(cc1=O)CCC2.
What is the InChIKey of 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is QHCVPKQFQHSYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(26-20(27)12-15-6-4-9-17(15)24-26)22(28)25-11-5-7-16(13-25)21-23-18-8-2-3-10-19(18)29-21/h2-3,8,10,12,14,16H,4-7,9,11,13H2,1H3.
What are the key properties of 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 392.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 122280353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).