4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C22H20BrN5O2 — CID 164867177

IUPAC4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)C1COCc2cc(Br)ccc21
InChIInChI=1S/C22H20BrN5O2/c1-27(19-11-30-10-13-7-14(23)4-5-15(13)19)22(29)12-3-6-18-16(8-12)20-17(21(24)26-18)9-25-28(20)2/h3-9,19H,10-11H2,1-2H3,(H2,24,26)
InChIKeyXIKBSFOQXNRIKQ-UHFFFAOYSA-N
MW466.34 g/mol
LogP3.81
Rot. Bonds2

About 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 164867177) has the molecular formula C22H20BrN5O2 and a molecular weight of 466.34 g/mol. Its IUPAC name is 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID164867177
Molecular FormulaC22H20BrN5O2
Molecular Weight466.34 g/mol
Exact Mass465.08
IUPAC Name4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)C1COCc2cc(Br)ccc21
InChIInChI=1S/C22H20BrN5O2/c1-27(19-11-30-10-13-7-14(23)4-5-15(13)19)22(29)12-3-6-18-16(8-12)20-17(21(24)26-18)9-25-28(20)2/h3-9,19H,10-11H2,1-2H3,(H2,24,26)
InChIKeyXIKBSFOQXNRIKQ-UHFFFAOYSA-N
XLogP3.81
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 164867177) is 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is CN(C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1)C1COCc2cc(Br)ccc21.
What is the InChIKey of 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is XIKBSFOQXNRIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2/c1-27(19-11-30-10-13-7-14(23)4-5-15(13)19)22(29)12-3-6-18-16(8-12)20-17(21(24)26-18)9-25-28(20)2/h3-9,19H,10-11H2,1-2H3,(H2,24,26).
What are the key properties of 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 466.34 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(7-bromo-3,4-dihydro-1H-isochromen-4-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 164867177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).