9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

C21H16N4O2 — CID 67485771

IUPAC9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1
InChIInChI=1S/C21H16N4O2/c1-27-17-9-8-12(10-23-17)14-6-3-7-15-19(22)18-16(24-20(14)15)11-25(21(18)26)13-4-2-5-13/h2-10H,11H2,1H3,(H2,22,24)
InChIKeyKKUJYUVPVPEKGC-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.30
Rot. Bonds3

About 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one

9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 67485771) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID67485771
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Name9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCOc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1
InChIInChI=1S/C21H16N4O2/c1-27-17-9-8-12(10-23-17)14-6-3-7-15-19(22)18-16(24-20(14)15)11-25(21(18)26)13-4-2-5-13/h2-10H,11H2,1H3,(H2,22,24)
InChIKeyKKUJYUVPVPEKGC-UHFFFAOYSA-N
XLogP3.30
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 67485771) is 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is COc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1.
What is the InChIKey of 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is KKUJYUVPVPEKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-17-9-8-12(10-23-17)14-6-3-7-15-19(22)18-16(24-20(14)15)11-25(21(18)26)13-4-2-5-13/h2-10H,11H2,1H3,(H2,22,24).
What are the key properties of 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 356.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-(cyclobutadienyl)-5-(6-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 67485771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).