1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one

C19H15N3O — CID 102309094

IUPAC1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one
SMILESCc1ccc2nc3c(cc2c1)c(=O)ncn3Cc1ccccc1
InChIInChI=1S/C19H15N3O/c1-13-7-8-17-15(9-13)10-16-18(21-17)22(12-20-19(16)23)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeyONNHQUWSAOJNLD-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.30
Rot. Bonds2

About 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one

1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one (PubChem CID 102309094) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one.

Molecular Properties

Compound Name1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one
PubChem CID102309094
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one
SMILESCc1ccc2nc3c(cc2c1)c(=O)ncn3Cc1ccccc1
InChIInChI=1S/C19H15N3O/c1-13-7-8-17-15(9-13)10-16-18(21-17)22(12-20-19(16)23)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeyONNHQUWSAOJNLD-UHFFFAOYSA-N
XLogP3.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one?
The IUPAC name of 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one (CID 102309094) is 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one.
What is the SMILES notation for 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one?
The canonical SMILES for 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one is Cc1ccc2nc3c(cc2c1)c(=O)ncn3Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one?
The InChIKey is ONNHQUWSAOJNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c1-13-7-8-17-15(9-13)10-16-18(21-17)22(12-20-19(16)23)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3.
What are the key properties of 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one?
1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one has a molecular weight of 301.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-methylpyrimido[4,5-b]quinolin-4-one is sourced from PubChem (CID 102309094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).