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

C25H34Cl2N4O6 — CID 59149868

IUPAC[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
SMILESCOC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C25H34Cl2N4O6/c1-16-22(33)31(12-11-30(16)23(34)28-17-3-4-19(26)20(27)13-17)18(15-37-24(35)36-2)5-9-29-10-8-25(6-7-25)21(32)14-29/h3-4,13,16,18,21,32H,5-12,14-15H2,1-2H3,(H,28,34)/t16-,18-,21+/m0/s1
InChIKeyUCKICIBTCPJIRG-DJPFJPOOSA-N
MW557.48 g/mol
LogP3.45
Rot. Bonds7

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

[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate (PubChem CID 59149868) has the molecular formula C25H34Cl2N4O6 and a molecular weight of 557.48 g/mol. Its IUPAC name is [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate.

Molecular Properties

Compound Name[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
PubChem CID59149868
Molecular FormulaC25H34Cl2N4O6
Molecular Weight557.48 g/mol
Exact Mass556.19
IUPAC Name[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate
SMILESCOC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](C)C1=O
InChIInChI=1S/C25H34Cl2N4O6/c1-16-22(33)31(12-11-30(16)23(34)28-17-3-4-19(26)20(27)13-17)18(15-37-24(35)36-2)5-9-29-10-8-25(6-7-25)21(32)14-29/h3-4,13,16,18,21,32H,5-12,14-15H2,1-2H3,(H,28,34)/t16-,18-,21+/m0/s1
InChIKeyUCKICIBTCPJIRG-DJPFJPOOSA-N
XLogP3.45
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate?
The IUPAC name of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate (CID 59149868) is [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate.
What is the SMILES notation for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate?
The canonical SMILES for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate is COC(=O)OC[C@H](CCN1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](C)C1=O.
What is the InChIKey of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate?
The InChIKey is UCKICIBTCPJIRG-DJPFJPOOSA-N. The full InChI is InChI=1S/C25H34Cl2N4O6/c1-16-22(33)31(12-11-30(16)23(34)28-17-3-4-19(26)20(27)13-17)18(15-37-24(35)36-2)5-9-29-10-8-25(6-7-25)21(32)14-29/h3-4,13,16,18,21,32H,5-12,14-15H2,1-2H3,(H,28,34)/t16-,18-,21+/m0/s1.
What are the key properties of [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate?
[(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate has a molecular weight of 557.48 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl] methyl carbonate is sourced from PubChem (CID 59149868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).