methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

C31H46N2O8 — CID 56589387

About methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate

methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (PubChem CID 56589387) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-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)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• PubChem CID: 56589387
• Molecular Formula: C31H46N2O8
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.33
• IUPAC Name: methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate
• SMILES: COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O
• InChI: InChI=1S/C31H46N2O8/c1-20-31(29(36)40-8)19-22(17-27(34)32-13-9-15-37-5)28(35)33(25(31)18-26(41-20)30(2,3)4)14-12-21-10-11-23(38-6)24(16-21)39-7/h10-11,16,18,20,22,26H,9,12-15,17,19H2,1-8H3,(H,32,34)/t20-,22+,26-,31+/m1/s1
• InChIKey: ZTLRUYGNMJKCBB-RSKXWFEESA-N
• XLogP: 3.51
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-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)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate (CID 56589387) is methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-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)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-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)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is COCCCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(CCc2ccc(OC)c(OC)c2)C1=O.

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

The InChIKey is ZTLRUYGNMJKCBB-RSKXWFEESA-N. The full InChI is InChI=1S/C31H46N2O8/c1-20-31(29(36)40-8)19-22(17-27(34)32-13-9-15-37-5)28(35)33(25(31)18-26(41-20)30(2,3)4)14-12-21-10-11-23(38-6)24(16-21)39-7/h10-11,16,18,20,22,26H,9,12-15,17,19H2,1-8H3,(H,32,34)/t20-,22+,26-,31+/m1/s1.

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

methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 3.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate is sourced from PubChem (CID 56589387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).