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

C31H35N3O3 — CID 4266714

IUPAC[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-30(2,3)21-31(4,5)33-29-28(32-26-14-10-11-19-34(26)29)23-16-17-24(25(20-23)36-6)37-27(35)18-15-22-12-8-7-9-13-22/h7-20,33H,21H2,1-6H3
InChIKeyXBOZVSMLUGZHAD-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.26
Rot. Bonds8

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

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate (PubChem CID 4266714) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
PubChem CID4266714
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC Name[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C31H35N3O3/c1-30(2,3)21-31(4,5)33-29-28(32-26-14-10-11-19-34(26)29)23-16-17-24(25(20-23)36-6)37-27(35)18-15-22-12-8-7-9-13-22/h7-20,33H,21H2,1-6H3
InChIKeyXBOZVSMLUGZHAD-UHFFFAOYSA-N
XLogP7.26
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6279426
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 2-methoxybenzoate
CID 5111233
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3489460
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 2-fluorobenzoate
CID 42658934
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dichlorobenzoate
CID 42658980
[4-[6-bromo-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4521142
[2-methoxy-4-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-nitrobenzoate
CID 3928647
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylpropanoate
CID 3488130
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,4-dichlorobenzoate
CID 4574459
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
[2-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzoate
CID 4659736
2-(4-methoxyphenyl)-N-(2-methylbutan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 858000

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate (CID 4266714) is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate is COc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is XBOZVSMLUGZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-30(2,3)21-31(4,5)33-29-28(32-26-14-10-11-19-34(26)29)23-16-17-24(25(20-23)36-6)37-27(35)18-15-22-12-8-7-9-13-22/h7-20,33H,21H2,1-6H3.
What are the key properties of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate?
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 497.64 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 4266714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).