4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide

C39H24N6O5 — CID 157068390

IUPAC4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc2nncc(-c3cc4ccccc4o3)c2c1.O=C(O)c1ccc2nncc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C22H14N4O2.C17H10N2O3/c27-22(25-16-7-9-23-10-8-16)15-5-6-19-17(11-15)18(13-24-26-19)21-12-14-3-1-2-4-20(14)28-21;20-17(21)11-5-6-14-12(7-11)13(9-18-19-14)16-8-10-3-1-2-4-15(10)22-16/h1-13H,(H,23,25,27);1-9H,(H,20,21)
InChIKeyACDIOLQBMUFCQC-UHFFFAOYSA-N
MW656.66 g/mol
LogP8.43
Rot. Bonds5

About 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide

4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide (PubChem CID 157068390) has the molecular formula C39H24N6O5 and a molecular weight of 656.66 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide
PubChem CID157068390
Molecular FormulaC39H24N6O5
Molecular Weight656.66 g/mol
Exact Mass656.18
IUPAC Name4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide
SMILESO=C(Nc1ccncc1)c1ccc2nncc(-c3cc4ccccc4o3)c2c1.O=C(O)c1ccc2nncc(-c3cc4ccccc4o3)c2c1
InChIInChI=1S/C22H14N4O2.C17H10N2O3/c27-22(25-16-7-9-23-10-8-16)15-5-6-19-17(11-15)18(13-24-26-19)21-12-14-3-1-2-4-20(14)28-21;20-17(21)11-5-6-14-12(7-11)13(9-18-19-14)16-8-10-3-1-2-4-15(10)22-16/h1-13H,(H,23,25,27);1-9H,(H,20,21)
InChIKeyACDIOLQBMUFCQC-UHFFFAOYSA-N
XLogP8.43
TPSA157.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide?
The IUPAC name of 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide (CID 157068390) is 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide.
What is the SMILES notation for 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide?
The canonical SMILES for 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide is O=C(Nc1ccncc1)c1ccc2nncc(-c3cc4ccccc4o3)c2c1.O=C(O)c1ccc2nncc(-c3cc4ccccc4o3)c2c1.
What is the InChIKey of 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide?
The InChIKey is ACDIOLQBMUFCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2.C17H10N2O3/c27-22(25-16-7-9-23-10-8-16)15-5-6-19-17(11-15)18(13-24-26-19)21-12-14-3-1-2-4-20(14)28-21;20-17(21)11-5-6-14-12(7-11)13(9-18-19-14)16-8-10-3-1-2-4-15(10)22-16/h1-13H,(H,23,25,27);1-9H,(H,20,21).
What are the key properties of 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide?
4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide has a molecular weight of 656.66 g/mol, XLogP of 8.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)cinnoline-6-carboxylic acid;4-(1-benzofuran-2-yl)-N-pyridin-4-ylcinnoline-6-carboxamide is sourced from PubChem (CID 157068390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).