methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate

C23H28N4O3 — CID 71702347

IUPACmethyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)CC1
InChIInChI=1S/C23H28N4O3/c1-15-18(16(2)27-23(24-15)19-6-4-5-7-20(19)25-27)8-9-21(28)26-12-10-17(11-13-26)14-22(29)30-3/h4-7,17H,8-14H2,1-3H3
InChIKeyKHZPMMRSKMNYJV-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate

methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate (PubChem CID 71702347) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
PubChem CID71702347
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Namemethyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
SMILESCOC(=O)CC1CCN(C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)CC1
InChIInChI=1S/C23H28N4O3/c1-15-18(16(2)27-23(24-15)19-6-4-5-7-20(19)25-27)8-9-21(28)26-12-10-17(11-13-26)14-22(29)30-3/h4-7,17H,8-14H2,1-3H3
InChIKeyKHZPMMRSKMNYJV-UHFFFAOYSA-N
XLogP3.23
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46539183
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 24620333
1-(4-benzoylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 17482204
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 112836715
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 26010021
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 120658335
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 55975721
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one;hydrochloride
CID 119436252
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one
CID 32824774
2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 41415548
N-(2,3-dimethylphenyl)-2-[4-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperazin-1-yl]acetamide
CID 41416219

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate (CID 71702347) is methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(C(=O)CCc2c(C)nc3c4ccccc4nn3c2C)CC1.
What is the InChIKey of methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate?
The InChIKey is KHZPMMRSKMNYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-15-18(16(2)27-23(24-15)19-6-4-5-7-20(19)25-27)8-9-21(28)26-12-10-17(11-13-26)14-22(29)30-3/h4-7,17H,8-14H2,1-3H3.
What are the key properties of methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate?
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate has a molecular weight of 408.50 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 71702347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).