1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone

C34H39N3O5 — CID 98351709

About 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 98351709) has the molecular formula C34H39N3O5 and a molecular weight of 569.70 g/mol. Its IUPAC name is 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 98351709
• Molecular Formula: C34H39N3O5
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.29
• IUPAC Name: 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3cccc(C)c3)N(C(=O)C3CCCC3)CC4)o2)CC1
• InChI: InChI=1S/C34H39N3O5/c1-23-6-5-9-27(20-23)32-30-21-28(11-10-25(30)14-15-37(32)33(39)26-7-3-4-8-26)41-22-29-12-13-31(42-29)34(40)36-18-16-35(17-19-36)24(2)38/h5-6,9-13,20-21,26,32H,3-4,7-8,14-19,22H2,1-2H3/t32-/m0/s1
• InChIKey: WMTDELUFWFFYNY-YTTGMZPUSA-N
• XLogP: 5.14
• TPSA: 83.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone (CID 98351709) is 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccc(COc3ccc4c(c3)[C@H](c3cccc(C)c3)N(C(=O)C3CCCC3)CC4)o2)CC1.

What is the InChIKey of 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is WMTDELUFWFFYNY-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H39N3O5/c1-23-6-5-9-27(20-23)32-30-21-28(11-10-25(30)14-15-37(32)33(39)26-7-3-4-8-26)41-22-29-12-13-31(42-29)34(40)36-18-16-35(17-19-36)24(2)38/h5-6,9-13,20-21,26,32H,3-4,7-8,14-19,22H2,1-2H3/t32-/m0/s1.

What are the key properties of 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?

1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 569.70 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[[(1S)-2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98351709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).