methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

C28H26N4O4 — CID 118059520

IUPACmethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C28H26N4O4/c1-16-7-6-8-21(30-16)14-32-15-23(19-9-10-22(28(33)35-5)25(12-19)34-4)27-24(32)11-20(13-29-27)26-17(2)31-36-18(26)3/h6-13,15H,14H2,1-5H3
InChIKeySALYAHXEFFRLRB-UHFFFAOYSA-N
MW482.54 g/mol
LogP5.52
Rot. Bonds6

About methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate

methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (PubChem CID 118059520) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
PubChem CID118059520
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namemethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)cc1OC
InChIInChI=1S/C28H26N4O4/c1-16-7-6-8-21(30-16)14-32-15-23(19-9-10-22(28(33)35-5)25(12-19)34-4)27-24(32)11-20(13-29-27)26-17(2)31-36-18(26)3/h6-13,15H,14H2,1-5H3
InChIKeySALYAHXEFFRLRB-UHFFFAOYSA-N
XLogP5.52
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate (CID 118059520) is methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is COC(=O)c1ccc(-c2cn(Cc3cccc(C)n3)c3cc(-c4c(C)noc4C)cnc23)cc1OC.
What is the InChIKey of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
The InChIKey is SALYAHXEFFRLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-7-6-8-21(30-16)14-32-15-23(19-9-10-22(28(33)35-5)25(12-19)34-4)27-24(32)11-20(13-29-27)26-17(2)31-36-18(26)3/h6-13,15H,14H2,1-5H3.
What are the key properties of methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate?
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate has a molecular weight of 482.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2-methoxybenzoate is sourced from PubChem (CID 118059520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).