5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

C30H36FN3O3 — CID 123176773

About 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol

5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (PubChem CID 123176773) has the molecular formula C30H36FN3O3 and a molecular weight of 505.63 g/mol. Its IUPAC name is 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.

Molecular Properties

• Compound Name: 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
• PubChem CID: 123176773
• Molecular Formula: C30H36FN3O3
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.27
• IUPAC Name: 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol
• SMILES: CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cnc(N)cc6c5)=CCC24)CC3(F)C(O)C1O
• InChI: InChI=1S/C30H36FN3O3/c1-27-9-8-20-14-30(31)26(36)25(35)22(34(2)3)15-28(30)10-11-29(20,37-28)23(27)7-6-21(27)17-4-5-18-16-33-24(32)13-19(18)12-17/h4-6,8,12-13,16,22-23,25-26,35-36H,7,9-11,14-15H2,1-3H3,(H2,32,33)
• InChIKey: NVZFBXWWOLAFQW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 91.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?

The IUPAC name of 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol (CID 123176773) is 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol.

What is the SMILES notation for 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?

The canonical SMILES for 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is CN(C)C1CC23CCC4(O2)C(=CCC2(C)C(c5ccc6cnc(N)cc6c5)=CCC24)CC3(F)C(O)C1O.

What is the InChIKey of 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?

The InChIKey is NVZFBXWWOLAFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O3/c1-27-9-8-20-14-30(31)26(36)25(35)22(34(2)3)15-28(30)10-11-29(20,37-28)23(27)7-6-21(27)17-4-5-18-16-33-24(32)13-19(18)12-17/h4-6,8,12-13,16,22-23,25-26,35-36H,7,9-11,14-15H2,1-3H3,(H2,32,33).

What are the key properties of 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol?

5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol has a molecular weight of 505.63 g/mol, XLogP of 4.01, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-aminoisoquinolin-6-yl)-14-(dimethylamino)-11-fluoro-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8-diene-12,13-diol is sourced from PubChem (CID 123176773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).