4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide

C21H20N6O2 — CID 71765193

IUPAC4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(C5CCCOC5)[nH]c4c3)cccc2c1N
InChIInChI=1S/C21H20N6O2/c22-17-14-5-1-4-13(18(14)26-27-19(17)20(23)28)11-6-7-15-16(9-11)25-21(24-15)12-3-2-8-29-10-12/h1,4-7,9,12H,2-3,8,10H2,(H2,22,26)(H2,23,28)(H,24,25)
InChIKeyLEDFYENTSLVMNL-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.75
Rot. Bonds3

About 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide

4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide (PubChem CID 71765193) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
PubChem CID71765193
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(C5CCCOC5)[nH]c4c3)cccc2c1N
InChIInChI=1S/C21H20N6O2/c22-17-14-5-1-4-13(18(14)26-27-19(17)20(23)28)11-6-7-15-16(9-11)25-21(24-15)12-3-2-8-29-10-12/h1,4-7,9,12H,2-3,8,10H2,(H2,22,26)(H2,23,28)(H,24,25)
InChIKeyLEDFYENTSLVMNL-UHFFFAOYSA-N
XLogP2.75
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The IUPAC name of 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide (CID 71765193) is 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The canonical SMILES for 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide is NC(=O)c1nnc2c(-c3ccc4nc(C5CCCOC5)[nH]c4c3)cccc2c1N.
What is the InChIKey of 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
The InChIKey is LEDFYENTSLVMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-17-14-5-1-4-13(18(14)26-27-19(17)20(23)28)11-6-7-15-16(9-11)25-21(24-15)12-3-2-8-29-10-12/h1,4-7,9,12H,2-3,8,10H2,(H2,22,26)(H2,23,28)(H,24,25).
What are the key properties of 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide?
4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-[2-(oxan-3-yl)-3H-benzimidazol-5-yl]cinnoline-3-carboxamide is sourced from PubChem (CID 71765193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).