(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

C31H39N3O3 — CID 92987940

About (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (PubChem CID 92987940) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
• PubChem CID: 92987940
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
• SMILES: C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1
• InChI: InChI=1S/C31H39N3O3/c1-4-14-32-16-18-33(19-17-32)31(36)28(5-2)37-26-12-11-23-13-15-34(30(35)24-9-10-24)29(27(23)21-26)25-8-6-7-22(3)20-25/h4,6-8,11-12,20-21,24,28-29H,1,5,9-10,13-19H2,2-3H3/t28-,29-/m1/s1
• InChIKey: FPMSEYKLOKSMSL-FQLXRVMXSA-N
• XLogP: 4.37
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?

The IUPAC name of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (CID 92987940) is (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

What is the SMILES notation for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?

The canonical SMILES for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)C2CC2)CC3)CC1.

What is the InChIKey of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?

The InChIKey is FPMSEYKLOKSMSL-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-4-14-32-16-18-33(19-17-32)31(36)28(5-2)37-26-12-11-23-13-15-34(30(35)24-9-10-24)29(27(23)21-26)25-8-6-7-22(3)20-25/h4,6-8,11-12,20-21,24,28-29H,1,5,9-10,13-19H2,2-3H3/t28-,29-/m1/s1.

What are the key properties of (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?

(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one has a molecular weight of 501.67 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 92987940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).