methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride

C26H36Cl2FN3O4S — CID 87663350

About methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride

methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride (PubChem CID 87663350) has the molecular formula C26H36Cl2FN3O4S and a molecular weight of 576.56 g/mol. Its IUPAC name is methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride
• PubChem CID: 87663350
• Molecular Formula: C26H36Cl2FN3O4S
• Molecular Weight: 576.56 g/mol
• Exact Mass: 575.18
• IUPAC Name: methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride
• SMILES: COC(=O)CCN1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O.Cl.Cl
• InChI: InChI=1S/C26H34FN3O4S.2ClH/c1-34-24(32)10-13-29-15-14-28(17-23(29)31)11-8-19-16-30(12-9-22(19)35)25(26(33)18-6-7-18)20-4-2-3-5-21(20)27;;/h2-5,8,18,22,25,35H,6-7,9-17H2,1H3;2*1H/b19-8-
• InChIKey: AWZROKBUYMZYNP-INHJUQNSSA-N
• XLogP: 3.33
• TPSA: 70.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride?

The IUPAC name of methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride (CID 87663350) is methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride.

What is the SMILES notation for methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride?

The canonical SMILES for methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride is COC(=O)CCN1CCN(C/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1=O.Cl.Cl.

What is the InChIKey of methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride?

The InChIKey is AWZROKBUYMZYNP-INHJUQNSSA-N. The full InChI is InChI=1S/C26H34FN3O4S.2ClH/c1-34-24(32)10-13-29-15-14-28(17-23(29)31)11-8-19-16-30(12-9-22(19)35)25(26(33)18-6-7-18)20-4-2-3-5-21(20)27;;/h2-5,8,18,22,25,35H,6-7,9-17H2,1H3;2*1H/b19-8-;;.

What are the key properties of methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride?

methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride has a molecular weight of 576.56 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride is sourced from PubChem (CID 87663350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).