4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid

C32H37FIN7O3S — CID 177017536

About 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid

4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid (PubChem CID 177017536) has the molecular formula C32H37FIN7O3S and a molecular weight of 745.66 g/mol. Its IUPAC name is 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid.

Molecular Properties

• Compound Name: 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid
• PubChem CID: 177017536
• Molecular Formula: C32H37FIN7O3S
• Molecular Weight: 745.66 g/mol
• Exact Mass: 745.17
• IUPAC Name: 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid
• SMILES: CC.CC1(O)CN(CC(=C/N)/C=N/c2ccc(C#N)cc2)CCC1c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F.SI
• InChI: InChI=1S/C30H30FN7O3.C2H6.HIS/c1-30(41)18-37(17-20(14-33)15-34-21-4-2-19(13-32)3-5-21)10-8-25(30)23-6-7-26-24(28(23)31)12-22(16-35-26)38-11-9-27(39)36-29(38)40;2*1-2/h2-7,12,14-16,25,41H,8-11,17-18,33H2,1H3,(H,36,39,40);1-2H3;2H/b20-14+,34-15+
• InChIKey: LNOLTGOBILDAJR-BXKYBEEPSA-N
• XLogP: 5.77
• TPSA: 147.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.66
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid?

The IUPAC name of 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid (CID 177017536) is 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid.

What is the SMILES notation for 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid?

The canonical SMILES for 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid is CC.CC1(O)CN(CC(=C/N)/C=N/c2ccc(C#N)cc2)CCC1c1ccc2ncc(N3CCC(=O)NC3=O)cc2c1F.SI.

What is the InChIKey of 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid?

The InChIKey is LNOLTGOBILDAJR-BXKYBEEPSA-N. The full InChI is InChI=1S/C30H30FN7O3.C2H6.HIS/c1-30(41)18-37(17-20(14-33)15-34-21-4-2-19(13-32)3-5-21)10-8-25(30)23-6-7-26-24(28(23)31)12-22(16-35-26)38-11-9-27(39)36-29(38)40;2*1-2/h2-7,12,14-16,25,41H,8-11,17-18,33H2,1H3,(H,36,39,40);1-2H3;2H/b20-14+,34-15+;;.

What are the key properties of 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid?

4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid has a molecular weight of 745.66 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-3-amino-2-[[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3-hydroxy-3-methylpiperidin-1-yl]methyl]prop-2-enylidene]amino]benzonitrile;ethane;thiohypoiodous acid is sourced from PubChem (CID 177017536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).