2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

C22H24N4O4 — CID 175901811

IUPAC2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cnn2c(=O)cc(N3CC[C@H](Oc4ccc5c(c4)OCCO5)C[C@H]3C)nc2c1
InChIInChI=1S/C22H24N4O4/c1-14-9-21-24-20(12-22(27)26(21)23-13-14)25-6-5-17(10-15(25)2)30-16-3-4-18-19(11-16)29-8-7-28-18/h3-4,9,11-13,15,17H,5-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyXBVMGKZGMAJLSF-WBVHZDCISA-N
MW408.46 g/mol
LogP2.61
Rot. Bonds3

About 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one

2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one (PubChem CID 175901811) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
PubChem CID175901811
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
SMILESCc1cnn2c(=O)cc(N3CC[C@H](Oc4ccc5c(c4)OCCO5)C[C@H]3C)nc2c1
InChIInChI=1S/C22H24N4O4/c1-14-9-21-24-20(12-22(27)26(21)23-13-14)25-6-5-17(10-15(25)2)30-16-3-4-18-19(11-16)29-8-7-28-18/h3-4,9,11-13,15,17H,5-8,10H2,1-2H3/t15-,17+/m1/s1
InChIKeyXBVMGKZGMAJLSF-WBVHZDCISA-N
XLogP2.61
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one (CID 175901811) is 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is Cc1cnn2c(=O)cc(N3CC[C@H](Oc4ccc5c(c4)OCCO5)C[C@H]3C)nc2c1.
What is the InChIKey of 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
The InChIKey is XBVMGKZGMAJLSF-WBVHZDCISA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-9-21-24-20(12-22(27)26(21)23-13-14)25-6-5-17(10-15(25)2)30-16-3-4-18-19(11-16)29-8-7-28-18/h3-4,9,11-13,15,17H,5-8,10H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one?
2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one has a molecular weight of 408.46 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 175901811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).