9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol

C21H15FN4O2 — CID 136658354

About 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol

9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol (PubChem CID 136658354) has the molecular formula C21H15FN4O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol.

Molecular Properties

• Compound Name: 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
• PubChem CID: 136658354
• Molecular Formula: C21H15FN4O2
• Molecular Weight: 374.38 g/mol
• Exact Mass: 374.12
• IUPAC Name: 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol
• SMILES: COc1cc(-c2cccc3c(N)c4c(O)n(C5=CC=C5)cc4nc23)c(F)cn1
• InChI: InChI=1S/C21H15FN4O2/c1-28-17-8-14(15(22)9-24-17)12-6-3-7-13-19(23)18-16(25-20(12)13)10-26(21(18)27)11-4-2-5-11/h2-10,27H,23H2,1H3
• InChIKey: SMXOQSHOGPCUAG-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 86.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.38
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol?

The IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol (CID 136658354) is 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol.

What is the SMILES notation for 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol?

The canonical SMILES for 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol is COc1cc(-c2cccc3c(N)c4c(O)n(C5=CC=C5)cc4nc23)c(F)cn1.

What is the InChIKey of 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol?

The InChIKey is SMXOQSHOGPCUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O2/c1-28-17-8-14(15(22)9-24-17)12-6-3-7-13-19(23)18-16(25-20(12)13)10-26(21(18)27)11-4-2-5-11/h2-10,27H,23H2,1H3.

What are the key properties of 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol?

9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol has a molecular weight of 374.38 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-2-(cyclobutadienyl)-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrrolo[3,4-b]quinolin-1-ol is sourced from PubChem (CID 136658354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).