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

C30H43N3O2 — CID 3374869

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H43N3O2/c1-9-11-14-22(10-2)28(34)35-24-16-13-12-15-23(24)26-27(32-30(7,8)20-29(4,5)6)33-18-17-21(3)19-25(33)31-26/h12-13,15-19,22,32H,9-11,14,20H2,1-8H3
InChIKeyGWGBLBJHSIZJLR-UHFFFAOYSA-N
MW477.69 g/mol
LogP8.06
Rot. Bonds10

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

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate (PubChem CID 3374869) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 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-ethylhexanoate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate
PubChem CID3374869
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccccc1-c1nc2cc(C)ccn2c1NC(C)(C)CC(C)(C)C
InChIInChI=1S/C30H43N3O2/c1-9-11-14-22(10-2)28(34)35-24-16-13-12-15-23(24)26-27(32-30(7,8)20-29(4,5)6)33-18-17-21(3)19-25(33)31-26/h12-13,15-19,22,32H,9-11,14,20H2,1-8H3
InChIKeyGWGBLBJHSIZJLR-UHFFFAOYSA-N
XLogP8.06
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethylhexanoate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate (CID 3374869) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate.
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-ethylhexanoate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate is CCCCC(CC)C(=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-ethylhexanoate?
The InChIKey is GWGBLBJHSIZJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-9-11-14-22(10-2)28(34)35-24-16-13-12-15-23(24)26-27(32-30(7,8)20-29(4,5)6)33-18-17-21(3)19-25(33)31-26/h12-13,15-19,22,32H,9-11,14,20H2,1-8H3.
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-ethylhexanoate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-ethylhexanoate has a molecular weight of 477.69 g/mol, XLogP of 8.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-ethylhexanoate is sourced from PubChem (CID 3374869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).