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

C21H28N4O3 — CID 57394695

IUPAC4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane
SMILESCOCCOc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1
InChIInChI=1S/C21H28N4O3/c1-14-11-16(28-10-9-26-3)12-17-18(13-25-5-4-7-27-8-6-25)19-15(2)23-24-21(19)22-20(14)17/h11-12H,4-10,13H2,1-3H3,(H,22,23,24)
InChIKeyLTIBUVNAKXWUAU-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.98
Rot. Bonds6

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

4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane (PubChem CID 57394695) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane
PubChem CID57394695
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane
SMILESCOCCOc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1
InChIInChI=1S/C21H28N4O3/c1-14-11-16(28-10-9-26-3)12-17-18(13-25-5-4-7-27-8-6-25)19-15(2)23-24-21(19)22-20(14)17/h11-12H,4-10,13H2,1-3H3,(H,22,23,24)
InChIKeyLTIBUVNAKXWUAU-UHFFFAOYSA-N
XLogP2.98
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

CID 46239428
CID 46239428
6-Methoxy-3,8-Dimethyl-4-(Morpholin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]quinoline
CID 44243146
6-Methoxy-3,8-Dimethyl-4-(Piperazin-1-Yl)-1h-Pyrazolo[3,4-B]quinoline
CID 46239840
1-(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)piperidin-4-amine
CID 46239329
[4-[(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)methyl]morpholin-2-yl]methanol
CID 46239531
6-methoxy-3,8-dimethyl-N-(pyridin-4-ylmethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 57390415
[1-(6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl)piperidin-4-yl]methanamine
CID 57393964
4-[fluoro(pyridin-4-yl)methyl]-6-methoxy-3,8-dimethyl-2H-pyrazolo[3,4-b]quinoline
CID 57403377
Ras/Rac Transformation Blocker, SCH 51344
CID 9995890
6-methoxy-3,8-dimethyl-N-(2-pyridin-4-ylethyl)-2H-pyrazolo[3,4-b]quinolin-4-amine
CID 46239835
4-[6-(5-propan-2-yloxy-1H-indazol-3-yl)pyrimidin-4-yl]morpholine
CID 78321839
4-N,4-N-dimethyl-6-(2-oxa-9,11,12-triazatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3,5,7,10,13(17),14-heptaen-15-yl)pyrimidine-2,4-diamine
CID 136013587

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane (CID 57394695) is 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane is COCCOc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1.
What is the InChIKey of 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane?
The InChIKey is LTIBUVNAKXWUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14-11-16(28-10-9-26-3)12-17-18(13-25-5-4-7-27-8-6-25)19-15(2)23-24-21(19)22-20(14)17/h11-12H,4-10,13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane?
4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane has a molecular weight of 384.48 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-methoxyethoxy)-3,8-dimethyl-2H-pyrazolo[3,4-b]quinolin-4-yl]methyl]-1,4-oxazepane is sourced from PubChem (CID 57394695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).