1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one

C28H35N5O3 — CID 23760082

About 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one

1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one (PubChem CID 23760082) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one
• PubChem CID: 23760082
• Molecular Formula: C28H35N5O3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.27
• IUPAC Name: 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one
• SMILES: CO[C@H](c1ccc(N2CCNCC2=O)cc1)[C@H](C)/C=C/CCn1cc(C(CO)c2ccccc2)nn1
• InChI: InChI=1S/C28H35N5O3/c1-21(28(36-2)23-11-13-24(14-12-23)33-17-15-29-18-27(33)35)8-6-7-16-32-19-26(30-31-32)25(20-34)22-9-4-3-5-10-22/h3-6,8-14,19,21,25,28-29,34H,7,15-18,20H2,1-2H3/b8-6+/t21-,25?,28+/m1/s1
• InChIKey: ZNPSVCKWRPGTSH-XTDXHXSRSA-N
• XLogP: 3.31
• TPSA: 92.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one?

The IUPAC name of 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one (CID 23760082) is 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one.

What is the SMILES notation for 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one?

The canonical SMILES for 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one is CO[C@H](c1ccc(N2CCNCC2=O)cc1)[C@H](C)/C=C/CCn1cc(C(CO)c2ccccc2)nn1.

What is the InChIKey of 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one?

The InChIKey is ZNPSVCKWRPGTSH-XTDXHXSRSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-21(28(36-2)23-11-13-24(14-12-23)33-17-15-29-18-27(33)35)8-6-7-16-32-19-26(30-31-32)25(20-34)22-9-4-3-5-10-22/h3-6,8-14,19,21,25,28-29,34H,7,15-18,20H2,1-2H3/b8-6+/t21-,25?,28+/m1/s1.

What are the key properties of 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one?

1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one has a molecular weight of 489.62 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]piperazin-2-one is sourced from PubChem (CID 23760082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).