1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C29H32N4O3S — CID 92987902

About 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 92987902) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 92987902
• Molecular Formula: C29H32N4O3S
• Molecular Weight: 516.67 g/mol
• Exact Mass: 516.22
• IUPAC Name: 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1
• InChI: InChI=1S/C29H32N4O3S/c1-3-12-31-14-16-32(17-15-31)29(35)26-20-37-27(30-26)19-36-24-10-9-22-11-13-33(21(2)34)28(25(22)18-24)23-7-5-4-6-8-23/h3-10,18,20,28H,1,11-17,19H2,2H3/t28-/m1/s1
• InChIKey: WZHGUAUOCTVYCK-MUUNZHRXSA-N
• XLogP: 4.16
• TPSA: 65.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.67
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 92987902) is 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C=CCN1CCN(C(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccccc3)N(C(C)=O)CC4)n2)CC1.

What is the InChIKey of 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is WZHGUAUOCTVYCK-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-3-12-31-14-16-32(17-15-31)29(35)26-20-37-27(30-26)19-36-24-10-9-22-11-13-33(21(2)34)28(25(22)18-24)23-7-5-4-6-8-23/h3-10,18,20,28H,1,11-17,19H2,2H3/t28-/m1/s1.

What are the key properties of 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 516.67 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-phenyl-7-[[4-(4-prop-2-enylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 92987902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).