3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C30H43FN2O4 — CID 58246586

About 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 58246586) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 58246586
• Molecular Formula: C30H43FN2O4
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: COCCCOC(c1ccccc1F)C1CCCN(c2c(C[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1
• InChI: InChI=1S/C30H43FN2O4/c1-36-15-8-16-37-30(24-12-5-6-13-26(24)31)23-11-7-14-33(20-23)27-25(28(34)29(27)35)18-22(19-32)17-21-9-3-2-4-10-21/h5-6,12-13,21-23,30H,2-4,7-11,14-20,32H2,1H3/t22-,23?,30?/m1/s1
• InChIKey: QOVLIVOIUMBOMY-BIWSUBDXSA-N
• XLogP: 4.52
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 58246586) is 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COCCCOC(c1ccccc1F)C1CCCN(c2c(C[C@H](CN)CC3CCCCC3)c(=O)c2=O)C1.

What is the InChIKey of 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is QOVLIVOIUMBOMY-BIWSUBDXSA-N. The full InChI is InChI=1S/C30H43FN2O4/c1-36-15-8-16-37-30(24-12-5-6-13-26(24)31)23-11-7-14-33(20-23)27-25(28(34)29(27)35)18-22(19-32)17-21-9-3-2-4-10-21/h5-6,12-13,21-23,30H,2-4,7-11,14-20,32H2,1H3/t22-,23?,30?/m1/s1.

What are the key properties of 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 514.68 g/mol, XLogP of 4.52, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-(aminomethyl)-3-cyclohexylpropyl]-4-[3-[(2-fluorophenyl)-(3-methoxypropoxy)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58246586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).