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

C31H37N3O4 — CID 45489063

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C31H37N3O4/c1-20-15-16-34-26(17-20)32-27(28(34)33-31(5,6)19-30(2,3)4)22-11-9-10-12-24(22)38-29(35)23-14-13-21(36-7)18-25(23)37-8/h9-18,33H,19H2,1-8H3
InChIKeyVHEULEHIEIGLJQ-UHFFFAOYSA-N
MW515.65 g/mol
LogP7.17
Rot. Bonds8

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate (PubChem CID 45489063) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate
PubChem CID45489063
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c(OC)c1
InChIInChI=1S/C31H37N3O4/c1-20-15-16-34-26(17-20)32-27(28(34)33-31(5,6)19-30(2,3)4)22-11-9-10-12-24(22)38-29(35)23-14-13-21(36-7)18-25(23)37-8/h9-18,33H,19H2,1-8H3
InChIKeyVHEULEHIEIGLJQ-UHFFFAOYSA-N
XLogP7.17
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate (CID 45489063) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccccc2-c2nc3cc(C)ccn3c2NC(C)(C)CC(C)(C)C)c(OC)c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate?
The InChIKey is VHEULEHIEIGLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-20-15-16-34-26(17-20)32-27(28(34)33-31(5,6)19-30(2,3)4)22-11-9-10-12-24(22)38-29(35)23-14-13-21(36-7)18-25(23)37-8/h9-18,33H,19H2,1-8H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2,4-dimethoxybenzoate has a molecular weight of 515.65 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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] 2,4-dimethoxybenzoate is sourced from PubChem (CID 45489063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).