7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline

C45H47N9 — CID 161237062

IUPAC7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline
SMILESCc1cc(-c2ccc3cc(C4CCNCC4)ncc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCNCC4)cnc3c2)cc2cn(C)nc12
InChIInChI=1S/C23H24N4.C22H23N5/c1-15-9-19(11-21-14-27(2)26-23(15)21)17-3-4-18-12-22(25-13-20(18)10-17)16-5-7-24-8-6-16;1-14-9-17(10-18-13-27(2)26-22(14)18)16-3-4-19-20(11-16)24-12-21(25-19)15-5-7-23-8-6-15/h3-4,9-14,16,24H,5-8H2,1-2H3;3-4,9-13,15,23H,5-8H2,1-2H3
InChIKeyUZNAPCAYSYRFRX-UHFFFAOYSA-N
MW713.93 g/mol
LogP8.52
Rot. Bonds4

About 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline

7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline (PubChem CID 161237062) has the molecular formula C45H47N9 and a molecular weight of 713.93 g/mol. Its IUPAC name is 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline.

Molecular Properties

Compound Name7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline
PubChem CID161237062
Molecular FormulaC45H47N9
Molecular Weight713.93 g/mol
Exact Mass713.40
IUPAC Name7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline
SMILESCc1cc(-c2ccc3cc(C4CCNCC4)ncc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCNCC4)cnc3c2)cc2cn(C)nc12
InChIInChI=1S/C23H24N4.C22H23N5/c1-15-9-19(11-21-14-27(2)26-23(15)21)17-3-4-18-12-22(25-13-20(18)10-17)16-5-7-24-8-6-16;1-14-9-17(10-18-13-27(2)26-22(14)18)16-3-4-19-20(11-16)24-12-21(25-19)15-5-7-23-8-6-15/h3-4,9-14,16,24H,5-8H2,1-2H3;3-4,9-13,15,23H,5-8H2,1-2H3
InChIKeyUZNAPCAYSYRFRX-UHFFFAOYSA-N
XLogP8.52
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline?
The IUPAC name of 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline (CID 161237062) is 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline.
What is the SMILES notation for 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline?
The canonical SMILES for 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline is Cc1cc(-c2ccc3cc(C4CCNCC4)ncc3c2)cc2cn(C)nc12.Cc1cc(-c2ccc3nc(C4CCNCC4)cnc3c2)cc2cn(C)nc12.
What is the InChIKey of 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline?
The InChIKey is UZNAPCAYSYRFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4.C22H23N5/c1-15-9-19(11-21-14-27(2)26-23(15)21)17-3-4-18-12-22(25-13-20(18)10-17)16-5-7-24-8-6-16;1-14-9-17(10-18-13-27(2)26-22(14)18)16-3-4-19-20(11-16)24-12-21(25-19)15-5-7-23-8-6-15/h3-4,9-14,16,24H,5-8H2,1-2H3;3-4,9-13,15,23H,5-8H2,1-2H3.
What are the key properties of 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline?
7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline has a molecular weight of 713.93 g/mol, XLogP of 8.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,7-dimethylindazol-5-yl)-3-piperidin-4-ylisoquinoline;6-(2,7-dimethylindazol-5-yl)-2-piperidin-4-ylquinoxaline is sourced from PubChem (CID 161237062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).