1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H34N4O2 — CID 57421087

About 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 57421087) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 57421087
• Molecular Formula: C26H34N4O2
• Molecular Weight: 434.58 g/mol
• Exact Mass: 434.27
• IUPAC Name: 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: COCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)nc1
• InChI: InChI=1S/C26H34N4O2/c1-32-19-20-5-8-25(27-16-20)22-6-7-23-17-28(10-9-21(23)15-22)18-26(31)30-13-11-29(12-14-30)24-3-2-4-24/h5-8,15-16,24H,2-4,9-14,17-19H2,1H3
• InChIKey: ZUWYBWWUSMKYCD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 48.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.58
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 57421087) is 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COCc1ccc(-c2ccc3c(c2)CCN(CC(=O)N2CCN(C4CCC4)CC2)C3)nc1.

What is the InChIKey of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is ZUWYBWWUSMKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-32-19-20-5-8-25(27-16-20)22-6-7-23-17-28(10-9-21(23)15-22)18-26(31)30-13-11-29(12-14-30)24-3-2-4-24/h5-8,15-16,24H,2-4,9-14,17-19H2,1H3.

What are the key properties of 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 434.58 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclobutylpiperazin-1-yl)-2-[6-[5-(methoxymethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 57421087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).