[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C25H24N4O5 — CID 37238666

IUPAC[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C25H24N4O5/c1-15-17(16(2)29-24(26-15)18-8-4-6-10-20(18)28-29)12-13-23(31)34-14-22(30)27-25(32)19-9-5-7-11-21(19)33-3/h4-11H,12-14H2,1-3H3,(H,27,30,32)
InChIKeyMXDDMECNJDLVPF-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.94
Rot. Bonds7

About [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 37238666) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID37238666
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccccc1C(=O)NC(=O)COC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
InChIInChI=1S/C25H24N4O5/c1-15-17(16(2)29-24(26-15)18-8-4-6-10-20(18)28-29)12-13-23(31)34-14-22(30)27-25(32)19-9-5-7-11-21(19)33-3/h4-11H,12-14H2,1-3H3,(H,27,30,32)
InChIKeyMXDDMECNJDLVPF-UHFFFAOYSA-N
XLogP2.94
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 46676237
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
(3-methyloxetan-3-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 47590308
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55477382
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476922
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxy-3-sulfamoylphenyl)propanamide
CID 24583642
3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46530055
methyl 2-[1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71702347
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 37238666) is [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is COc1ccccc1C(=O)NC(=O)COC(=O)CCc1c(C)nc2c3ccccc3nn2c1C.
What is the InChIKey of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is MXDDMECNJDLVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-15-17(16(2)29-24(26-15)18-8-4-6-10-20(18)28-29)12-13-23(31)34-14-22(30)27-25(32)19-9-5-7-11-21(19)33-3/h4-11H,12-14H2,1-3H3,(H,27,30,32).
What are the key properties of [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 460.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 37238666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).