4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C23H19N5O2 — CID 171812089

IUPAC4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C23H19N5O2/c1-4-13-5-7-15-19(12-30-20(15)9-13)27(2)23(29)14-6-8-18-16(10-14)21-17(22(24)26-18)11-25-28(21)3/h1,5-11,19H,12H2,2-3H3,(H2,24,26)
InChIKeyYNVSSHVGZJYUOH-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.89
Rot. Bonds2

About 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171812089) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID171812089
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1
InChIInChI=1S/C23H19N5O2/c1-4-13-5-7-15-19(12-30-20(15)9-13)27(2)23(29)14-6-8-18-16(10-14)21-17(22(24)26-18)11-25-28(21)3/h1,5-11,19H,12H2,2-3H3,(H2,24,26)
InChIKeyYNVSSHVGZJYUOH-UHFFFAOYSA-N
XLogP2.89
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 171812089) is 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is C#Cc1ccc2c(c1)OCC2N(C)C(=O)c1ccc2nc(N)c3cnn(C)c3c2c1.
What is the InChIKey of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is YNVSSHVGZJYUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-4-13-5-7-15-19(12-30-20(15)9-13)27(2)23(29)14-6-8-18-16(10-14)21-17(22(24)26-18)11-25-28(21)3/h1,5-11,19H,12H2,2-3H3,(H2,24,26).
What are the key properties of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171812089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).