4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane

C19H24N4O2 — CID 46239428

IUPAC4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane
SMILESCOc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1
InChIInChI=1S/C19H24N4O2/c1-12-9-14(24-3)10-15-16(11-23-5-4-7-25-8-6-23)17-13(2)21-22-19(17)20-18(12)15/h9-10H,4-8,11H2,1-3H3,(H,20,21,22)
InChIKeyIPHACPSYWWYGQN-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.96
Rot. Bonds3

About 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane

4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane (PubChem CID 46239428) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane
PubChem CID46239428
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane
SMILESCOc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1
InChIInChI=1S/C19H24N4O2/c1-12-9-14(24-3)10-15-16(11-23-5-4-7-25-8-6-23)17-13(2)21-22-19(17)20-18(12)15/h9-10H,4-8,11H2,1-3H3,(H,20,21,22)
InChIKeyIPHACPSYWWYGQN-UHFFFAOYSA-N
XLogP2.96
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane?
The IUPAC name of 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane (CID 46239428) is 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane?
The canonical SMILES for 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane is COc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1.
What is the InChIKey of 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane?
The InChIKey is IPHACPSYWWYGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-9-14(24-3)10-15-16(11-23-5-4-7-25-8-6-23)17-13(2)21-22-19(17)20-18(12)15/h9-10H,4-8,11H2,1-3H3,(H,20,21,22).
What are the key properties of 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane?
4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane has a molecular weight of 340.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]-1,4-oxazepane is sourced from PubChem (CID 46239428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).