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

C21H16N4O — CID 67486309

IUPAC9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1
InChIInChI=1S/C21H16N4O/c1-12-8-9-13(10-23-12)15-6-3-7-16-19(22)18-17(24-20(15)16)11-25(21(18)26)14-4-2-5-14/h2-10H,11H2,1H3,(H2,22,24)
InChIKeySJNCYCKFELDHFZ-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.60
Rot. Bonds2

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

9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (PubChem CID 67486309) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.

Molecular Properties

Compound Name9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
PubChem CID67486309
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one
SMILESCc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1
InChIInChI=1S/C21H16N4O/c1-12-8-9-13(10-23-12)15-6-3-7-16-19(22)18-17(24-20(15)16)11-25(21(18)26)14-4-2-5-14/h2-10H,11H2,1H3,(H2,22,24)
InChIKeySJNCYCKFELDHFZ-UHFFFAOYSA-N
XLogP3.60
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The IUPAC name of 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one (CID 67486309) is 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one.
What is the SMILES notation for 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The canonical SMILES for 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is Cc1ccc(-c2cccc3c(N)c4c(nc23)CN(C2=CC=C2)C4=O)cn1.
What is the InChIKey of 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
The InChIKey is SJNCYCKFELDHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c1-12-8-9-13(10-23-12)15-6-3-7-16-19(22)18-17(24-20(15)16)11-25(21(18)26)14-4-2-5-14/h2-10H,11H2,1H3,(H2,22,24).
What are the key properties of 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one?
9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one has a molecular weight of 340.39 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-2-(cyclobutadienyl)-5-(6-methyl-3-pyridinyl)-3H-pyrrolo[3,4-b]quinolin-1-one is sourced from PubChem (CID 67486309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).