1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H35N5O — CID 71168151

About 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 71168151) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 71168151
• Molecular Formula: C26H35N5O
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.28
• IUPAC Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: NNCc1ccccc1-c1ccc2c(c1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2
• InChI: InChI=1S/C26H35N5O/c27-28-17-22-4-1-2-7-25(22)21-8-9-23-18-29(11-10-20(23)16-21)19-26(32)31-14-12-30(13-15-31)24-5-3-6-24/h1-2,4,7-9,16,24,28H,3,5-6,10-15,17-19,27H2
• InChIKey: MEZUQKHELWHPKM-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 64.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 71168151) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is NNCc1ccccc1-c1ccc2c(c1)CCN(CC(=O)N1CCN(C3CCC3)CC1)C2.

What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is MEZUQKHELWHPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O/c27-28-17-22-4-1-2-7-25(22)21-8-9-23-18-29(11-10-20(23)16-21)19-26(32)31-14-12-30(13-15-31)24-5-3-6-24/h1-2,4,7-9,16,24,28H,3,5-6,10-15,17-19,27H2.

What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 433.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[2-(hydrazinylmethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 71168151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).