3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole

C23H26N4 — CID 21476932

IUPAC3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole
SMILESc1ccc(CN2CCN(Cc3[nH]nc4c3CCc3ccccc3-4)CC2)cc1
InChIInChI=1S/C23H26N4/c1-2-6-18(7-3-1)16-26-12-14-27(15-13-26)17-22-21-11-10-19-8-4-5-9-20(19)23(21)25-24-22/h1-9H,10-17H2,(H,24,25)
InChIKeyAVPKFVBQDIOFDM-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.49
Rot. Bonds4

About 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole

3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole (PubChem CID 21476932) has the molecular formula C23H26N4 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole.

Molecular Properties

Compound Name3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole
PubChem CID21476932
Molecular FormulaC23H26N4
Molecular Weight358.49 g/mol
Exact Mass358.22
IUPAC Name3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole
SMILESc1ccc(CN2CCN(Cc3[nH]nc4c3CCc3ccccc3-4)CC2)cc1
InChIInChI=1S/C23H26N4/c1-2-6-18(7-3-1)16-26-12-14-27(15-13-26)17-22-21-11-10-19-8-4-5-9-20(19)23(21)25-24-22/h1-9H,10-17H2,(H,24,25)
InChIKeyAVPKFVBQDIOFDM-UHFFFAOYSA-N
XLogP3.49
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole?
The IUPAC name of 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole (CID 21476932) is 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole.
What is the SMILES notation for 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole?
The canonical SMILES for 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole is c1ccc(CN2CCN(Cc3[nH]nc4c3CCc3ccccc3-4)CC2)cc1.
What is the InChIKey of 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole?
The InChIKey is AVPKFVBQDIOFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4/c1-2-6-18(7-3-1)16-26-12-14-27(15-13-26)17-22-21-11-10-19-8-4-5-9-20(19)23(21)25-24-22/h1-9H,10-17H2,(H,24,25).
What are the key properties of 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole?
3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole has a molecular weight of 358.49 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylpiperazin-1-yl)methyl]-4,5-dihydro-2H-benzo[g]indazole is sourced from PubChem (CID 21476932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).