methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate

C32H43N3O4 — CID 145397436

About methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate

methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 145397436) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
• PubChem CID: 145397436
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate
• SMILES: CO.COC(=O)N1Cc2ccccc2C(C2CCCC2)(C2CCN(CCCOc3ccc(C#N)cc3)CC2)C1
• InChI: InChI=1S/C31H39N3O3.CH4O/c1-36-30(35)34-22-25-7-2-5-10-29(25)31(23-34,26-8-3-4-9-26)27-15-18-33(19-16-27)17-6-20-37-28-13-11-24(21-32)12-14-28;1-2/h2,5,7,10-14,26-27H,3-4,6,8-9,15-20,22-23H2,1H3;2H,1H3
• InChIKey: YZFZHSMQBCZQLZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 86.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?

The IUPAC name of methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate (CID 145397436) is methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate.

What is the SMILES notation for methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?

The canonical SMILES for methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate is CO.COC(=O)N1Cc2ccccc2C(C2CCCC2)(C2CCN(CCCOc3ccc(C#N)cc3)CC2)C1.

What is the InChIKey of methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?

The InChIKey is YZFZHSMQBCZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3.CH4O/c1-36-30(35)34-22-25-7-2-5-10-29(25)31(23-34,26-8-3-4-9-26)27-15-18-33(19-16-27)17-6-20-37-28-13-11-24(21-32)12-14-28;1-2/h2,5,7,10-14,26-27H,3-4,6,8-9,15-20,22-23H2,1H3;2H,1H3.

What are the key properties of methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate?

methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methanol;methyl 4-[1-[3-(4-cyanophenoxy)propyl]piperidin-4-yl]-4-cyclopentyl-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 145397436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).