3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C31H41N3O3 — CID 92987832

About 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 92987832) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• PubChem CID: 92987832
• Molecular Formula: C31H41N3O3
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.31
• IUPAC Name: 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
• SMILES: C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)CC(C)C)CC3)CC1
• InChI: InChI=1S/C31H41N3O3/c1-5-15-32-17-19-33(20-18-32)31(36)28(6-2)37-26-13-12-24-14-16-34(29(35)21-23(3)4)30(27(24)22-26)25-10-8-7-9-11-25/h5,7-13,22-23,28,30H,1,6,14-21H2,2-4H3/t28-,30+/m1/s1
• InChIKey: NFEIYGYWAJQJKA-DGPALRBDSA-N
• XLogP: 4.69
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	4.69
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 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?

The IUPAC name of 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 92987832) is 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

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

The canonical SMILES for 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is C=CCN1CCN(C(=O)[C@@H](CC)Oc2ccc3c(c2)[C@H](c2ccccc2)N(C(=O)CC(C)C)CC3)CC1.

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

The InChIKey is NFEIYGYWAJQJKA-DGPALRBDSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-5-15-32-17-19-33(20-18-32)31(36)28(6-2)37-26-13-12-24-14-16-34(29(35)21-23(3)4)30(27(24)22-26)25-10-8-7-9-11-25/h5,7-13,22-23,28,30H,1,6,14-21H2,2-4H3/t28-,30+/m1/s1.

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

3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 503.69 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(1S)-7-[(2R)-1-oxo-1-(4-prop-2-enylpiperazin-1-yl)butan-2-yl]oxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 92987832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).