5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one

C28H35N7O6 — CID 143989476

About 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one

5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 143989476) has the molecular formula C28H35N7O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• PubChem CID: 143989476
• Molecular Formula: C28H35N7O6
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one
• SMILES: CCN1CCN(C(NO)c2cnc3cc(C4NC(=O)NC4=O)oc3c2)CC1.COc1ccc2c(c1)C(=O)N(C)CC2
• InChI: InChI=1S/C17H22N6O4.C11H13NO2/c1-2-22-3-5-23(6-4-22)15(21-26)10-7-12-11(18-9-10)8-13(27-12)14-16(24)20-17(25)19-14;1-12-6-5-8-3-4-9(14-2)7-10(8)11(12)13/h7-9,14-15,21,26H,2-6H2,1H3,(H2,19,20,24,25);3-4,7H,5-6H2,1-2H3
• InChIKey: SJLCBASMXZLAGP-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 152.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one (CID 143989476) is 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one is CCN1CCN(C(NO)c2cnc3cc(C4NC(=O)NC4=O)oc3c2)CC1.COc1ccc2c(c1)C(=O)N(C)CC2.

What is the InChIKey of 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

The InChIKey is SJLCBASMXZLAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4.C11H13NO2/c1-2-22-3-5-23(6-4-22)15(21-26)10-7-12-11(18-9-10)8-13(27-12)14-16(24)20-17(25)19-14;1-12-6-5-8-3-4-9(14-2)7-10(8)11(12)13/h7-9,14-15,21,26H,2-6H2,1H3,(H2,19,20,24,25);3-4,7H,5-6H2,1-2H3.

What are the key properties of 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one?

5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 565.63 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(4-ethylpiperazin-1-yl)-(hydroxyamino)methyl]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione;7-methoxy-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143989476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).