methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C18H18N2O8 — CID 124917605

About methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 124917605) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• PubChem CID: 124917605
• Molecular Formula: C18H18N2O8
• Molecular Weight: 390.35 g/mol
• Exact Mass: 390.11
• IUPAC Name: methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
• SMILES: COC(=O)c1c[nH]c(=O)c([C@H](CC(N)=O)c2cc(OC)c3c(c2)OCO3)c1O
• InChI: InChI=1S/C18H18N2O8/c1-25-11-3-8(4-12-16(11)28-7-27-12)9(5-13(19)21)14-15(22)10(18(24)26-2)6-20-17(14)23/h3-4,6,9H,5,7H2,1-2H3,(H2,19,21)(H2,20,22,23)/t9-/m1/s1
• InChIKey: JBKMYUHSVFAXTD-SECBINFHSA-N
• XLogP: 0.61
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.35
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 124917605) is methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

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

The canonical SMILES for methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)c1c[nH]c(=O)c([C@H](CC(N)=O)c2cc(OC)c3c(c2)OCO3)c1O.

What is the InChIKey of methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?

The InChIKey is JBKMYUHSVFAXTD-SECBINFHSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-25-11-3-8(4-12-16(11)28-7-27-12)9(5-13(19)21)14-15(22)10(18(24)26-2)6-20-17(14)23/h3-4,6,9H,5,7H2,1-2H3,(H2,19,21)(H2,20,22,23)/t9-/m1/s1.

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

methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 390.35 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(1R)-3-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 124917605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).