4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline

C27H25FN4O2 — CID 53245599

IUPAC4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(N(C)C)cc3)c2cc1OC
InChIInChI=1S/C27H25FN4O2/c1-31(2)20-11-5-17(6-12-20)15-32-16-22-26(18-7-9-19(28)10-8-18)29-30-27(22)21-13-24(33-3)25(34-4)14-23(21)32/h5-14,16H,15H2,1-4H3
InChIKeyXBJVEHNMOKHCMM-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.47
Rot. Bonds6

About 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline

4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline (PubChem CID 53245599) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline
PubChem CID53245599
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline
SMILESCOc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(N(C)C)cc3)c2cc1OC
InChIInChI=1S/C27H25FN4O2/c1-31(2)20-11-5-17(6-12-20)15-32-16-22-26(18-7-9-19(28)10-8-18)29-30-27(22)21-13-24(33-3)25(34-4)14-23(21)32/h5-14,16H,15H2,1-4H3
InChIKeyXBJVEHNMOKHCMM-UHFFFAOYSA-N
XLogP5.47
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline (CID 53245599) is 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline is COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3ccc(N(C)C)cc3)c2cc1OC.
What is the InChIKey of 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline?
The InChIKey is XBJVEHNMOKHCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-31(2)20-11-5-17(6-12-20)15-32-16-22-26(18-7-9-19(28)10-8-18)29-30-27(22)21-13-24(33-3)25(34-4)14-23(21)32/h5-14,16H,15H2,1-4H3.
What are the key properties of 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline?
4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline has a molecular weight of 456.52 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).