5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

C79H89IN12O11 — CID 158085894

About 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione

5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (PubChem CID 158085894) has the molecular formula C79H89IN12O11 and a molecular weight of 1509.56 g/mol. Its IUPAC name is 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.

Molecular Properties

• Compound Name: 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
• PubChem CID: 158085894
• Molecular Formula: C79H89IN12O11
• Molecular Weight: 1509.56 g/mol
• Exact Mass: 1508.58
• IUPAC Name: 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione
• SMILES: C.CCC(=O)c1cccc2c1CCN1C(=O)CN=C(n3cnc(C4CCC4)c3)C=C21.CCC(=O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCC(O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCC=O.O=C1C=C2c3cccc(I)c3CCN2C(=O)CN1.c1ncc(C2CCC2)[nH]1
• InChI: InChI=1S/C23H24N4O2.C16H18N2O3.C16H16N2O3.C13H11IN2O2.C7H10N2.C3H6O.CH4/c1-2-21(28)18-8-4-7-17-16(18)9-10-27-20(17)11-22(24-12-23(27)29)26-13-19(25-14-26)15-5-3-6-15;2*1-2-14(19)12-5-3-4-11-10(12)6-7-18-13(11)8-15(20)17-9-16(18)21;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-6(3-1)7-4-8-5-9-7;1-2-3-4;/h4,7-8,11,13-15H,2-3,5-6,9-10,12H2,1H3;3-5,8,14,19H,2,6-7,9H2,1H3,(H,17,20);3-5,8H,2,6-7,9H2,1H3,(H,17,20);1-3,6H,4-5,7H2,(H,15,17);4-6H,1-3H2,(H,8,9);3H,2H2,1H3;1H4
• InChIKey: FNMWWEZENFXZIF-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 298.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1509.56
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?

The IUPAC name of 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione (CID 158085894) is 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione.

What is the SMILES notation for 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?

The canonical SMILES for 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is C.CCC(=O)c1cccc2c1CCN1C(=O)CN=C(n3cnc(C4CCC4)c3)C=C21.CCC(=O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCC(O)c1cccc2c1CCN1C(=O)CNC(=O)C=C21.CCC=O.O=C1C=C2c3cccc(I)c3CCN2C(=O)CN1.c1ncc(C2CCC2)[nH]1.

What is the InChIKey of 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?

The InChIKey is FNMWWEZENFXZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.C16H18N2O3.C16H16N2O3.C13H11IN2O2.C7H10N2.C3H6O.CH4/c1-2-21(28)18-8-4-7-17-16(18)9-10-27-20(17)11-22(24-12-23(27)29)26-13-19(25-14-26)15-5-3-6-15;2*1-2-14(19)12-5-3-4-11-10(12)6-7-18-13(11)8-15(20)17-9-16(18)21;14-10-3-1-2-9-8(10)4-5-16-11(9)6-12(17)15-7-13(16)18;1-2-6(3-1)7-4-8-5-9-7;1-2-3-4;/h4,7-8,11,13-15H,2-3,5-6,9-10,12H2,1H3;3-5,8,14,19H,2,6-7,9H2,1H3,(H,17,20);3-5,8H,2,6-7,9H2,1H3,(H,17,20);1-3,6H,4-5,7H2,(H,15,17);4-6H,1-3H2,(H,8,9);3H,2H2,1H3;1H4.

What are the key properties of 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione?

5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione has a molecular weight of 1509.56 g/mol, XLogP of 9.60, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-1H-imidazole;2-(4-cyclobutylimidazol-1-yl)-9-propanoyl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one;9-(1-hydroxypropyl)-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;9-iodo-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione;methane;propanal;9-propanoyl-3,4,7,8-tetrahydro-[1,4]diazepino[7,1-a]isoquinoline-2,5-dione is sourced from PubChem (CID 158085894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).