[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate

C25H33N3O3 — CID 1195050

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C25H33N3O3/c1-17-12-13-28-20(14-17)26-22(23(28)27-25(5,6)16-24(2,3)4)18-10-8-9-11-19(18)31-21(29)15-30-7/h8-14,27H,15-16H2,1-7H3
InChIKeyQOFQFYHAAGXLCG-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.49
Rot. Bonds7

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate (PubChem CID 1195050) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate
PubChem CID1195050
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate
SMILESCOCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C25H33N3O3/c1-17-12-13-28-20(14-17)26-22(23(28)27-25(5,6)16-24(2,3)4)18-10-8-9-11-19(18)31-21(29)15-30-7/h8-14,27H,15-16H2,1-7H3
InChIKeyQOFQFYHAAGXLCG-UHFFFAOYSA-N
XLogP5.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-Propoxyphenyl)imidazo[1,2-a]pyridine
CID 2876085
3-(8-Methyl-2-imidazo[1,2-a]pyridinyl)-1-benzopyran-2-one
CID 767302
3-(7-Methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 830970
3-(imidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 397075
8-methoxy-3-(8-methylimidazo[1,2-a]pyridin-2-yl)-2H-chromen-2-one
CID 767317
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-oxochromene-3-carboxamide
CID 2877674
Dimethyl-{3-[4-(8-methyl-imidazo[1,2-a]pyridin-2-yl)-phenoxy]-propyl}-amine
CID 9839643
Dibutyl-{3-[4-(8-methyl-imidazo[1,2-a]pyridin-2-yl)-phenoxy]-propyl}-amine
CID 9865378
2-(4-Piperidinopropoxyphenyl)-8-methylimidazo[1,2-a]pyridine
CID 9902971
2-(4-Pyrrolidinopropoxyphenyl)-7-methylimidazo[1,2-a]pyridine
CID 9945660
{3-[4-(8-Methyl-imidazo[1,2-a]pyridin-2-yl)-phenoxy]-propyl}-dipropyl-amine
CID 9947283
2-[4-(3-Azepan-1-yl-propoxy)-phenyl]-7-methyl-imidazo[1,2-a]pyridine
CID 9969015

Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate (CID 1195050) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate is COCC(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate?
The InChIKey is QOFQFYHAAGXLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-12-13-28-20(14-17)26-22(23(28)27-25(5,6)16-24(2,3)4)18-10-8-9-11-19(18)31-21(29)15-30-7/h8-14,27H,15-16H2,1-7H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate has a molecular weight of 423.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxyacetate is sourced from PubChem (CID 1195050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).