9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one

C24H26N4O4 — CID 169021594

IUPAC9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
SMILES[2H]C1([2H])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(C5CC5)c4C)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C24H26N4O4/c1-15-22(16-2-3-16)24-25-9-6-21(29)28(24)26-23(15)27-10-7-17(8-11-27)32-18-4-5-19-20(14-18)31-13-12-30-19/h4-6,9,14,16-17H,2-3,7-8,10-13H2,1H3/i12D2,13D2
InChIKeyOSXQWVYYAFBTLK-IDPVZSQYSA-N
MW438.52 g/mol
LogP3.09
Rot. Bonds4

About 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one

9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one (PubChem CID 169021594) has the molecular formula C24H26N4O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one.

Molecular Properties

Compound Name9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
PubChem CID169021594
Molecular FormulaC24H26N4O4
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one
SMILES[2H]C1([2H])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(C5CC5)c4C)CC3)cc2OC1([2H])[2H]
InChIInChI=1S/C24H26N4O4/c1-15-22(16-2-3-16)24-25-9-6-21(29)28(24)26-23(15)27-10-7-17(8-11-27)32-18-4-5-19-20(14-18)31-13-12-30-19/h4-6,9,14,16-17H,2-3,7-8,10-13H2,1H3/i12D2,13D2
InChIKeyOSXQWVYYAFBTLK-IDPVZSQYSA-N
XLogP3.09
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 174100395
CID 174100395
7-[(3S,4S)-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-3-fluoropiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 170108648
CID 174100383
CID 174100383
2-[4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)piperidin-1-yl]-3,7-dimethylpyrimido[1,2-a]pyrimidin-6-one
CID 178171859
7-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yloxy)piperidin-1-yl]-8-methyl-2-(trifluoromethyl)pyrimido[1,2-b]pyridazin-4-one
CID 170108656
CID 174100385
CID 174100385
7-[(2R,4S)-4-[(3-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)oxy]-2-methylpiperidin-1-yl]-8-methylpyrimido[1,2-b]pyridazin-4-one
CID 169021584
4-(1,3-benzodioxol-5-yloxy)-1-ethylpiperidine
CID 142009570
CID 174100480
CID 174100480
6-[1-(6-chloro-2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]oxy-3,4-dihydro-2H-1,4-benzoxazine
CID 142386880
3-[1-(3,7,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]oxybenzonitrile
CID 177019982
2-methyl-4-(1-methylpiperidin-4-yl)oxypyridine
CID 70213870

Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one?
The IUPAC name of 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one (CID 169021594) is 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one.
What is the SMILES notation for 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one?
The canonical SMILES for 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one is [2H]C1([2H])Oc2ccc(OC3CCN(c4nn5c(=O)ccnc5c(C5CC5)c4C)CC3)cc2OC1([2H])[2H].
What is the InChIKey of 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one?
The InChIKey is OSXQWVYYAFBTLK-IDPVZSQYSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-15-22(16-2-3-16)24-25-9-6-21(29)28(24)26-23(15)27-10-7-17(8-11-27)32-18-4-5-19-20(14-18)31-13-12-30-19/h4-6,9,14,16-17H,2-3,7-8,10-13H2,1H3/i12D2,13D2.
What are the key properties of 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one?
9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one has a molecular weight of 438.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-8-methyl-7-[4-[(2,2,3,3-tetradeuterio-1,4-benzodioxin-6-yl)oxy]piperidin-1-yl]pyrimido[1,2-b]pyridazin-4-one is sourced from PubChem (CID 169021594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).