[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate

C28H29N3O4 — CID 3537498

IUPAC[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NC3CCCCC3)cc2OC)cc1
InChIInChI=1S/C28H29N3O4/c1-33-22-14-11-19(12-15-22)28(32)35-23-16-13-20(18-24(23)34-2)26-27(29-21-8-4-3-5-9-21)31-17-7-6-10-25(31)30-26/h6-7,10-18,21,29H,3-5,8-9H2,1-2H3
InChIKeyNBMGVFDXQRKXKW-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.98
Rot. Bonds7

About [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate

[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 3537498) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID3537498
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NC3CCCCC3)cc2OC)cc1
InChIInChI=1S/C28H29N3O4/c1-33-22-14-11-19(12-15-22)28(32)35-23-16-13-20(18-24(23)34-2)26-27(29-21-8-4-3-5-9-21)31-17-7-6-10-25(31)30-26/h6-7,10-18,21,29H,3-5,8-9H2,1-2H3
InChIKeyNBMGVFDXQRKXKW-UHFFFAOYSA-N
XLogP5.98
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 3-methoxybenzoate
CID 3349972
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 3536358
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-chlorobutanoate
CID 42743741
4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 861991
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 3916477
N-[2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-yl]cyclohexanecarboxamide
CID 42693768
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 42743325
N-cyclohexyl-2-[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl]imidazo[1,2-a]pyridin-3-amine
CID 139222504
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3958228
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
CID 4001669
6-chloro-N-cyclohexyl-2-(3,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3488126
N-cyclopentyl-2-(3,4-dimethoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 162650595

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate (CID 3537498) is [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(-c3nc4ccccn4c3NC3CCCCC3)cc2OC)cc1.
What is the InChIKey of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is NBMGVFDXQRKXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-33-22-14-11-19(12-15-22)28(32)35-23-16-13-20(18-24(23)34-2)26-27(29-21-8-4-3-5-9-21)31-17-7-6-10-25(31)30-26/h6-7,10-18,21,29H,3-5,8-9H2,1-2H3.
What are the key properties of [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 471.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclohexylamino)imidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 3537498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).