ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline

C24H35N5 — CID 142497858

IUPACethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline
SMILESCC.CC.Cc1cc2c(C)c(C)c(-c3ccc(N4CCNCC4)nn3)cc2cn1
InChIInChI=1S/C20H23N5.2C2H6/c1-13-10-17-14(2)15(3)18(11-16(17)12-22-13)19-4-5-20(24-23-19)25-8-6-21-7-9-25;2*1-2/h4-5,10-12,21H,6-9H2,1-3H3;2*1-2H3
InChIKeyLGJFLRJBPQGAKU-UHFFFAOYSA-N
MW393.58 g/mol
LogP5.08
Rot. Bonds2

About ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline

ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline (PubChem CID 142497858) has the molecular formula C24H35N5 and a molecular weight of 393.58 g/mol. Its IUPAC name is ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline.

Molecular Properties

Compound Nameethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline
PubChem CID142497858
Molecular FormulaC24H35N5
Molecular Weight393.58 g/mol
Exact Mass393.29
IUPAC Nameethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline
SMILESCC.CC.Cc1cc2c(C)c(C)c(-c3ccc(N4CCNCC4)nn3)cc2cn1
InChIInChI=1S/C20H23N5.2C2H6/c1-13-10-17-14(2)15(3)18(11-16(17)12-22-13)19-4-5-20(24-23-19)25-8-6-21-7-9-25;2*1-2/h4-5,10-12,21H,6-9H2,1-3H3;2*1-2H3
InChIKeyLGJFLRJBPQGAKU-UHFFFAOYSA-N
XLogP5.08
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.58
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline?
The IUPAC name of ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline (CID 142497858) is ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline.
What is the SMILES notation for ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline?
The canonical SMILES for ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline is CC.CC.Cc1cc2c(C)c(C)c(-c3ccc(N4CCNCC4)nn3)cc2cn1.
What is the InChIKey of ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline?
The InChIKey is LGJFLRJBPQGAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5.2C2H6/c1-13-10-17-14(2)15(3)18(11-16(17)12-22-13)19-4-5-20(24-23-19)25-8-6-21-7-9-25;2*1-2/h4-5,10-12,21H,6-9H2,1-3H3;2*1-2H3.
What are the key properties of ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline?
ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline has a molecular weight of 393.58 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline is sourced from PubChem (CID 142497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).