methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C32H43N3O9 — CID 56589217

About methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589217) has the molecular formula C32H43N3O9 and a molecular weight of 613.71 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• PubChem CID: 56589217
• Molecular Formula: C32H43N3O9
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.30
• IUPAC Name: methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccc4c(c3)OCO4)C2=O)CC1
• InChI: InChI=1S/C32H43N3O9/c1-7-41-30(39)34-12-10-33(11-13-34)27(36)15-22-17-32(29(38)40-6)20(2)44-26(31(3,4)5)16-25(32)35(28(22)37)18-21-8-9-23-24(14-21)43-19-42-23/h8-9,14,16,20,22,26H,7,10-13,15,17-19H2,1-6H3/t20-,22+,26-,32+/m1/s1
• InChIKey: WLNUDIIZGUTIHY-WSOIGMCTSA-N
• XLogP: 3.33
• TPSA: 124.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The IUPAC name of methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589217) is methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate.

What is the SMILES notation for methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The canonical SMILES for methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is CCOC(=O)N1CCN(C(=O)C[C@H]2C[C@@]3(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]3C)N(Cc3ccc4c(c3)OCO4)C2=O)CC1.

What is the InChIKey of methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

The InChIKey is WLNUDIIZGUTIHY-WSOIGMCTSA-N. The full InChI is InChI=1S/C32H43N3O9/c1-7-41-30(39)34-12-10-33(11-13-34)27(36)15-22-17-32(29(38)40-6)20(2)44-26(31(3,4)5)16-25(32)35(28(22)37)18-21-8-9-23-24(14-21)43-19-42-23/h8-9,14,16,20,22,26H,7,10-13,15,17-19H2,1-6H3/t20-,22+,26-,32+/m1/s1.

What are the key properties of methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate?

methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 613.71 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4aR,5R,7R)-1-(1,3-benzodioxol-5-ylmethyl)-7-tert-butyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).