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

C25H34Cl2N4O5 — CID 143925489

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

[(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate (PubChem CID 143925489) has the molecular formula C25H34Cl2N4O5 and a molecular weight of 541.48 g/mol. Its IUPAC name is [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate.

Molecular Properties

• Compound Name: [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate
• PubChem CID: 143925489
• Molecular Formula: C25H34Cl2N4O5
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.19
• IUPAC Name: [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate
• SMILES: COC(=O)OC[C@H](CCN1CCC2(CC1)CC2)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](C)C1=O
• InChI: InChI=1S/C25H34Cl2N4O5/c1-17-22(32)31(14-13-30(17)23(33)28-18-3-4-20(26)21(27)15-18)19(16-36-24(34)35-2)5-10-29-11-8-25(6-7-25)9-12-29/h3-4,15,17,19H,5-14,16H2,1-2H3,(H,28,33)/t17-,19-/m0/s1
• InChIKey: USNMXHMKEAHGJJ-HKUYNNGSSA-N
• XLogP: 4.48
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate (CID 143925489) is [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate.

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

The canonical SMILES for [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate is COC(=O)OC[C@H](CCN1CCC2(CC1)CC2)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)[C@@H](C)C1=O.

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

The InChIKey is USNMXHMKEAHGJJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C25H34Cl2N4O5/c1-17-22(32)31(14-13-30(17)23(33)28-18-3-4-20(26)21(27)15-18)19(16-36-24(34)35-2)5-10-29-11-8-25(6-7-25)9-12-29/h3-4,15,17,19H,5-14,16H2,1-2H3,(H,28,33)/t17-,19-/m0/s1.

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

[(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate has a molecular weight of 541.48 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(6-azaspiro[2.5]octan-6-yl)-2-[(3S)-4-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-2-oxopiperazin-1-yl]butyl] methyl carbonate is sourced from PubChem (CID 143925489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).