[2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate

C30H36Cl2N4O5 — CID 75082210

About [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate

[2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate (PubChem CID 75082210) has the molecular formula C30H36Cl2N4O5 and a molecular weight of 603.55 g/mol. Its IUPAC name is [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate.

Molecular Properties

• Compound Name: [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate
• PubChem CID: 75082210
• Molecular Formula: C30H36Cl2N4O5
• Molecular Weight: 603.55 g/mol
• Exact Mass: 602.21
• IUPAC Name: [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate
• SMILES: CC1C(=O)N(C(CCN2CCC3(CC3)C(O)C2)COC(=O)c2ccccc2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H36Cl2N4O5/c1-20-27(38)36(16-15-35(20)29(40)33-22-7-8-24(31)25(32)17-22)23(19-41-28(39)21-5-3-2-4-6-21)9-13-34-14-12-30(10-11-30)26(37)18-34/h2-8,17,20,23,26,37H,9-16,18-19H2,1H3,(H,33,40)
• InChIKey: VWOVPLIHQBJVON-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.55
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate?

The IUPAC name of [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate (CID 75082210) is [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate.

What is the SMILES notation for [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate?

The canonical SMILES for [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate is CC1C(=O)N(C(CCN2CCC3(CC3)C(O)C2)COC(=O)c2ccccc2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.

What is the InChIKey of [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate?

The InChIKey is VWOVPLIHQBJVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O5/c1-20-27(38)36(16-15-35(20)29(40)33-22-7-8-24(31)25(32)17-22)23(19-41-28(39)21-5-3-2-4-6-21)9-13-34-14-12-30(10-11-30)26(37)18-34/h2-8,17,20,23,26,37H,9-16,18-19H2,1H3,(H,33,40).

What are the key properties of [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate?

[2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate has a molecular weight of 603.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)butyl] benzoate is sourced from PubChem (CID 75082210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).