methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate

C28H26N4O6 — CID 131974225

About methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate

methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 131974225) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate
• PubChem CID: 131974225
• Molecular Formula: C28H26N4O6
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate
• SMILES: CCc1nc(-c2ccc(C(=O)OC)c3c2OCCO3)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12
• InChI: InChI=1S/C28H26N4O6/c1-6-21-30-24(15-7-8-16(28(33)35-5)26-25(15)36-9-10-37-26)23-17-12-20(34-4)18(11-19(17)29-27(23)31-21)22-13(2)32-38-14(22)3/h7-8,11-12H,6,9-10H2,1-5H3,(H,29,30,31)
• InChIKey: SYYSCCYVTDFIOS-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 121.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The IUPAC name of methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 131974225) is methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate.

What is the SMILES notation for methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The canonical SMILES for methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate is CCc1nc(-c2ccc(C(=O)OC)c3c2OCCO3)c2c(n1)[nH]c1cc(-c3c(C)noc3C)c(OC)cc12.

What is the InChIKey of methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate?

The InChIKey is SYYSCCYVTDFIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-6-21-30-24(15-7-8-16(28(33)35-5)26-25(15)36-9-10-37-26)23-17-12-20(34-4)18(11-19(17)29-27(23)31-21)22-13(2)32-38-14(22)3/h7-8,11-12H,6,9-10H2,1-5H3,(H,29,30,31).

What are the key properties of methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate?

methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethyl-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 131974225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).