ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium

C28H35ClN3O4Y- — CID 160591132

About ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium

ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium (PubChem CID 160591132) has the molecular formula C28H35ClN3O4Y- and a molecular weight of 601.96 g/mol. Its IUPAC name is ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium.

Molecular Properties

• Compound Name: ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium
• PubChem CID: 160591132
• Molecular Formula: C28H35ClN3O4Y-
• Molecular Weight: 601.96 g/mol
• Exact Mass: 601.14
• IUPAC Name: ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium
• SMILES: C.CCOC(=O)[C-]1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.[Y]
• InChI: InChI=1S/C27H31ClN3O4.CH4.Y/c1-2-35-27(34)19-11-13-31(14-12-19)26(33)24(15-18-7-9-22(28)10-8-18)30-25(32)23-16-20-5-3-4-6-21(20)17-29-23;;/h3-10,23-24,29H,2,11-17H2,1H3,(H,30,32);1H4;/q-1
• InChIKey: CXUKVBAGZRSNLD-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.96
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium?

The IUPAC name of ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium (CID 160591132) is ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium.

What is the SMILES notation for ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium?

The canonical SMILES for ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium is C.CCOC(=O)[C-]1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.[Y].

What is the InChIKey of ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium?

The InChIKey is CXUKVBAGZRSNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN3O4.CH4.Y/c1-2-35-27(34)19-11-13-31(14-12-19)26(33)24(15-18-7-9-22(28)10-8-18)30-25(32)23-16-20-5-3-4-6-21(20)17-29-23;;/h3-10,23-24,29H,2,11-17H2,1H3,(H,30,32);1H4;/q-1;;.

What are the key properties of ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium?

ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium has a molecular weight of 601.96 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-(4-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoyl]piperidin-4-ide-4-carboxylate;methane;yttrium is sourced from PubChem (CID 160591132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).