(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol

C28H39N7O — CID 157334540

About (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol (PubChem CID 157334540) has the molecular formula C28H39N7O and a molecular weight of 489.67 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol
• PubChem CID: 157334540
• Molecular Formula: C28H39N7O
• Molecular Weight: 489.67 g/mol
• Exact Mass: 489.32
• IUPAC Name: (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol
• SMILES: C=C(C)N1CCN(c2cnc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=C)cn2)CC1
• InChI: InChI=1S/C28H39N7O/c1-22(2)32-10-12-33(13-11-32)28-17-29-26(16-30-28)19-34-14-15-35(23(34)3)21-27(36)20-31-9-8-24-6-4-5-7-25(24)18-31/h4-7,16-17,27,36H,1,3,8-15,18-21H2,2H3/t27-/m1/s1
• InChIKey: BFRKQPSMJHFRCW-HHHXNRCGSA-N
• XLogP: 2.14
• TPSA: 62.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.67
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol (CID 157334540) is (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol is C=C(C)N1CCN(c2cnc(CN3CCN(C[C@H](O)CN4CCc5ccccc5C4)C3=C)cn2)CC1.

What is the InChIKey of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol?

The InChIKey is BFRKQPSMJHFRCW-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H39N7O/c1-22(2)32-10-12-33(13-11-32)28-17-29-26(16-30-28)19-34-14-15-35(23(34)3)21-27(36)20-31-9-8-24-6-4-5-7-25(24)18-31/h4-7,16-17,27,36H,1,3,8-15,18-21H2,2H3/t27-/m1/s1.

What are the key properties of (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol?

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol has a molecular weight of 489.67 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-methylidene-3-[[5-(4-prop-1-en-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]imidazolidin-1-yl]propan-2-ol is sourced from PubChem (CID 157334540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).