6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole

C25H30N4 — CID 70251590

IUPAC6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole
SMILESCc1cc(C)c2c(c1)-c1[nH]nc(N3CCN(CCc4ccccc4)CC3)c1CC2
InChIInChI=1S/C25H30N4/c1-18-16-19(2)21-8-9-22-24(23(21)17-18)26-27-25(22)29-14-12-28(13-15-29)11-10-20-6-4-3-5-7-20/h3-7,16-17H,8-15H2,1-2H3,(H,26,27)
InChIKeyVUVIXKMYOZRAFU-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.16
Rot. Bonds4

About 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole

6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole (PubChem CID 70251590) has the molecular formula C25H30N4 and a molecular weight of 386.54 g/mol. Its IUPAC name is 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole.

Molecular Properties

Compound Name6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole
PubChem CID70251590
Molecular FormulaC25H30N4
Molecular Weight386.54 g/mol
Exact Mass386.25
IUPAC Name6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole
SMILESCc1cc(C)c2c(c1)-c1[nH]nc(N3CCN(CCc4ccccc4)CC3)c1CC2
InChIInChI=1S/C25H30N4/c1-18-16-19(2)21-8-9-22-24(23(21)17-18)26-27-25(22)29-14-12-28(13-15-29)11-10-20-6-4-3-5-7-20/h3-7,16-17H,8-15H2,1-2H3,(H,26,27)
InChIKeyVUVIXKMYOZRAFU-UHFFFAOYSA-N
XLogP4.16
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole?
The IUPAC name of 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole (CID 70251590) is 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole.
What is the SMILES notation for 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole?
The canonical SMILES for 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole is Cc1cc(C)c2c(c1)-c1[nH]nc(N3CCN(CCc4ccccc4)CC3)c1CC2.
What is the InChIKey of 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole?
The InChIKey is VUVIXKMYOZRAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4/c1-18-16-19(2)21-8-9-22-24(23(21)17-18)26-27-25(22)29-14-12-28(13-15-29)11-10-20-6-4-3-5-7-20/h3-7,16-17H,8-15H2,1-2H3,(H,26,27).
What are the key properties of 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole?
6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole has a molecular weight of 386.54 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydro-1H-benzo[g]indazole is sourced from PubChem (CID 70251590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).