[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C25H25N3O4 — CID 55476922

IUPAC[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1
InChIInChI=1S/C25H25N3O4/c1-15-20(16(2)28-25(26-15)21-7-5-6-8-22(21)27-28)13-14-23(29)32-17(3)24(30)18-9-11-19(31-4)12-10-18/h5-12,17H,13-14H2,1-4H3
InChIKeyKOCZUDNZKRWPLW-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.26
Rot. Bonds7

About [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 55476922) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID55476922
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccc(C(=O)C(C)OC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1
InChIInChI=1S/C25H25N3O4/c1-15-20(16(2)28-25(26-15)21-7-5-6-8-22(21)27-28)13-14-23(29)32-17(3)24(30)18-9-11-19(31-4)12-10-18/h5-12,17H,13-14H2,1-4H3
InChIKeyKOCZUDNZKRWPLW-UHFFFAOYSA-N
XLogP4.26
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 46676237
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55541418
(3-methyloxetan-3-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 47590308
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831778
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-methyl-4-phenylquinolin-3-yl)acetate
CID 18229343
N-(1-cyclopropylethyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 24658429
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 17482492
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55477382

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 55476922) is [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is COc1ccc(C(=O)C(C)OC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is KOCZUDNZKRWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-15-20(16(2)28-25(26-15)21-7-5-6-8-22(21)27-28)13-14-23(29)32-17(3)24(30)18-9-11-19(31-4)12-10-18/h5-12,17H,13-14H2,1-4H3.
What are the key properties of [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 431.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 55476922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).