[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

C27H30N4O5 — CID 46676237

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1
InChIInChI=1S/C27H30N4O5/c1-16-20(18(3)31-27(29-16)21-8-6-7-9-23(21)30-31)11-13-26(33)36-15-25(32)28-17(2)22-14-19(34-4)10-12-24(22)35-5/h6-10,12,14,17H,11,13,15H2,1-5H3,(H,28,32)
InChIKeyFWXJJLBTKADVJO-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.87
Rot. Bonds9

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (PubChem CID 46676237) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
PubChem CID46676237
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1
InChIInChI=1S/C27H30N4O5/c1-16-20(18(3)31-27(29-16)21-8-6-7-9-23(21)30-31)11-13-26(33)36-15-25(32)28-17(2)22-14-19(34-4)10-12-24(22)35-5/h6-10,12,14,17H,11,13,15H2,1-5H3,(H,28,32)
InChIKeyFWXJJLBTKADVJO-UHFFFAOYSA-N
XLogP3.87
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 37238666
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476922
(2-ethoxyphenyl) 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55476602
(3-methyloxetan-3-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 47590308
N-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 46530055
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate
CID 55477382
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 46609550
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
CID 78855998
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55866167
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(3-hydroxybutyl)propanamide
CID 111429259
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24610247

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate (CID 46676237) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)CCc2c(C)nc3c4ccccc4nn3c2C)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
The InChIKey is FWXJJLBTKADVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-16-20(18(3)31-27(29-16)21-8-6-7-9-23(21)30-31)11-13-26(33)36-15-25(32)28-17(2)22-14-19(34-4)10-12-24(22)35-5/h6-10,12,14,17H,11,13,15H2,1-5H3,(H,28,32).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate has a molecular weight of 490.56 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoate is sourced from PubChem (CID 46676237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).