4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C24H21N5O2 — CID 171812117

IUPAC4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1C)nc(N)c1cnn(C)c12
InChIInChI=1S/C24H21N5O2/c1-5-14-6-7-15-20(12-31-21(15)9-14)28(3)24(30)16-10-17-19(8-13(16)2)27-23(25)18-11-26-29(4)22(17)18/h1,6-11,20H,12H2,2-4H3,(H2,25,27)
InChIKeyXNVIBJJXQKGDGF-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.20
Rot. Bonds2

About 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 171812117) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID171812117
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESC#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1C)nc(N)c1cnn(C)c12
InChIInChI=1S/C24H21N5O2/c1-5-14-6-7-15-20(12-31-21(15)9-14)28(3)24(30)16-10-17-19(8-13(16)2)27-23(25)18-11-26-29(4)22(17)18/h1,6-11,20H,12H2,2-4H3,(H2,25,27)
InChIKeyXNVIBJJXQKGDGF-UHFFFAOYSA-N
XLogP3.20
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.20
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,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 171812117) is 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[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,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide is C#Cc1ccc2c(c1)OCC2N(C)C(=O)c1cc2c(cc1C)nc(N)c1cnn(C)c12.
What is the InChIKey of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is XNVIBJJXQKGDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-5-14-6-7-15-20(12-31-21(15)9-14)28(3)24(30)16-10-17-19(8-13(16)2)27-23(25)18-11-26-29(4)22(17)18/h1,6-11,20H,12H2,2-4H3,(H2,25,27).
What are the key properties of 4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-(6-ethynyl-2,3-dihydro-1-benzofuran-3-yl)-N,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.20, 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,1,7-trimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 171812117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).