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

C33H36N4O3 — CID 23760083

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

1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]-3,4-dihydroquinolin-2-one (PubChem CID 23760083) has the molecular formula C33H36N4O3 and a molecular weight of 536.68 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]-3,4-dihydroquinolin-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]-3,4-dihydroquinolin-2-one
• PubChem CID: 23760083
• Molecular Formula: C33H36N4O3
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.28
• IUPAC Name: 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]-3,4-dihydroquinolin-2-one
• SMILES: CO[C@H](c1ccc(N2C(=O)CCc3ccccc32)cc1)[C@H](C)/C=C/CCn1cc(C(CO)c2ccccc2)nn1
• InChI: InChI=1S/C33H36N4O3/c1-24(10-8-9-21-36-22-30(34-35-36)29(23-38)25-11-4-3-5-12-25)33(40-2)27-15-18-28(19-16-27)37-31-14-7-6-13-26(31)17-20-32(37)39/h3-8,10-16,18-19,22,24,29,33,38H,9,17,20-21,23H2,1-2H3/b10-8+/t24-,29?,33+/m1/s1
• InChIKey: ZBLFRYUCDPHUEB-WCQBPBSJSA-N
• XLogP: 5.98
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-3,4-dihydroquinolin-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]-3,4-dihydroquinolin-2-one (CID 23760083) is 1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]-3,4-dihydroquinolin-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]-3,4-dihydroquinolin-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]-3,4-dihydroquinolin-2-one is CO[C@H](c1ccc(N2C(=O)CCc3ccccc32)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]-3,4-dihydroquinolin-2-one?

The InChIKey is ZBLFRYUCDPHUEB-WCQBPBSJSA-N. The full InChI is InChI=1S/C33H36N4O3/c1-24(10-8-9-21-36-22-30(34-35-36)29(23-38)25-11-4-3-5-12-25)33(40-2)27-15-18-28(19-16-27)37-31-14-7-6-13-26(31)17-20-32(37)39/h3-8,10-16,18-19,22,24,29,33,38H,9,17,20-21,23H2,1-2H3/b10-8+/t24-,29?,33+/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]-3,4-dihydroquinolin-2-one?

1-[4-[(E,1S,2R)-6-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]-1-methoxy-2-methylhex-3-enyl]phenyl]-3,4-dihydroquinolin-2-one has a molecular weight of 536.68 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 23760083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).