6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one

C27H25N3O4 — CID 165394402

IUPAC6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc5c(N6CCNCC6)ccnc5c4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C27H25N3O4/c1-32-23-13-17-11-18-15-34-27(31)26(18)25(20(17)14-24(23)33-2)16-3-4-19-21(12-16)29-6-5-22(19)30-9-7-28-8-10-30/h3-6,11-14,28H,7-10,15H2,1-2H3
InChIKeyYVSLVGVJLHPTRU-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.15
Rot. Bonds4

About 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one

6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one (PubChem CID 165394402) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one
PubChem CID165394402
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc2cc3c(c(-c4ccc5c(N6CCNCC6)ccnc5c4)c2cc1OC)C(=O)OC3
InChIInChI=1S/C27H25N3O4/c1-32-23-13-17-11-18-15-34-27(31)26(18)25(20(17)14-24(23)33-2)16-3-4-19-21(12-16)29-6-5-22(19)30-9-7-28-8-10-30/h3-6,11-14,28H,7-10,15H2,1-2H3
InChIKeyYVSLVGVJLHPTRU-UHFFFAOYSA-N
XLogP4.15
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one (CID 165394402) is 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one is COc1cc2cc3c(c(-c4ccc5c(N6CCNCC6)ccnc5c4)c2cc1OC)C(=O)OC3.
What is the InChIKey of 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is YVSLVGVJLHPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-32-23-13-17-11-18-15-34-27(31)26(18)25(20(17)14-24(23)33-2)16-3-4-19-21(12-16)29-6-5-22(19)30-9-7-28-8-10-30/h3-6,11-14,28H,7-10,15H2,1-2H3.
What are the key properties of 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one?
6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 455.51 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-(4-piperazin-1-ylquinolin-7-yl)-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 165394402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).