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

C29H33N3O3 — CID 42743760

IUPAC[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-16-9-10-17-32(24)26)22-14-7-8-15-23(22)35-27(33)20-12-11-13-21(18-20)34-6/h7-18,31H,19H2,1-6H3
InChIKeyFOCBCBPDNILAMK-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.86
Rot. Bonds7

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

[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate (PubChem CID 42743760) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
PubChem CID42743760
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-16-9-10-17-32(24)26)22-14-7-8-15-23(22)35-27(33)20-12-11-13-21(18-20)34-6/h7-18,31H,19H2,1-6H3
InChIKeyFOCBCBPDNILAMK-UHFFFAOYSA-N
XLogP6.86
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate (CID 42743760) is [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccccc2-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)c1.
What is the InChIKey of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
The InChIKey is FOCBCBPDNILAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-16-9-10-17-32(24)26)22-14-7-8-15-23(22)35-27(33)20-12-11-13-21(18-20)34-6/h7-18,31H,19H2,1-6H3.
What are the key properties of [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate?
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate has a molecular weight of 471.60 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 42743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).