ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate

C33H37N3O8 — CID 177026233

About ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate

ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate (PubChem CID 177026233) has the molecular formula C33H37N3O8 and a molecular weight of 603.67 g/mol. Its IUPAC name is ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate
• PubChem CID: 177026233
• Molecular Formula: C33H37N3O8
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.26
• IUPAC Name: ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate
• SMILES: CCOC(=O)C1CC(c2cncc3nc(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)oc23)=CC(C)O1
• InChI: InChI=1S/C33H37N3O8/c1-7-42-32(37)30-13-23(12-20(2)43-30)26-16-34-17-27-31(26)44-33(35-27)36(18-21-8-10-24(38-3)14-28(21)40-5)19-22-9-11-25(39-4)15-29(22)41-6/h8-12,14-17,20,30H,7,13,18-19H2,1-6H3
• InChIKey: VJNXXNNUHQPKKZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 114.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate?

The IUPAC name of ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate (CID 177026233) is ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate.

What is the SMILES notation for ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate?

The canonical SMILES for ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate is CCOC(=O)C1CC(c2cncc3nc(N(Cc4ccc(OC)cc4OC)Cc4ccc(OC)cc4OC)oc23)=CC(C)O1.

What is the InChIKey of ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate?

The InChIKey is VJNXXNNUHQPKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O8/c1-7-42-32(37)30-13-23(12-20(2)43-30)26-16-34-17-27-31(26)44-33(35-27)36(18-21-8-10-24(38-3)14-28(21)40-5)19-22-9-11-25(39-4)15-29(22)41-6/h8-12,14-17,20,30H,7,13,18-19H2,1-6H3.

What are the key properties of ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate?

ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate has a molecular weight of 603.67 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[bis[(2,4-dimethoxyphenyl)methyl]amino]-[1,3]oxazolo[4,5-c]pyridin-7-yl]-6-methyl-3,6-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 177026233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).