ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C27H26Cl2N2O9 — CID 124896625

About ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124896625) has the molecular formula C27H26Cl2N2O9 and a molecular weight of 593.42 g/mol. Its IUPAC name is ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 124896625
• Molecular Formula: C27H26Cl2N2O9
• Molecular Weight: 593.42 g/mol
• Exact Mass: 592.10
• IUPAC Name: ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2OC)OCO3)c1O
• InChI: InChI=1S/C27H26Cl2N2O9/c1-4-38-27(35)16-11-31-26(34)21(22(16)33)14(9-20(32)30-10-13-5-6-17(28)18(29)7-13)15-8-19(36-2)24-25(23(15)37-3)40-12-39-24/h5-8,11,14H,4,9-10,12H2,1-3H3,(H,30,32)(H2,31,33,34)/t14-/m1/s1
• InChIKey: FKOHXOJKMWWBBP-CQSZACIVSA-N
• XLogP: 4.15
• TPSA: 145.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.42
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The IUPAC name of ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124896625) is ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c[nH]c(=O)c([C@H](CC(=O)NCc2ccc(Cl)c(Cl)c2)c2cc(OC)c3c(c2OC)OCO3)c1O.

What is the InChIKey of ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is FKOHXOJKMWWBBP-CQSZACIVSA-N. The full InChI is InChI=1S/C27H26Cl2N2O9/c1-4-38-27(35)16-11-31-26(34)21(22(16)33)14(9-20(32)30-10-13-5-6-17(28)18(29)7-13)15-8-19(36-2)24-25(23(15)37-3)40-12-39-24/h5-8,11,14H,4,9-10,12H2,1-3H3,(H,30,32)(H2,31,33,34)/t14-/m1/s1.

What are the key properties of ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 593.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(1R)-3-[(3,4-dichlorophenyl)methylamino]-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124896625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).