5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

C44H52N4O6S — CID 178027236

About 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one

5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (PubChem CID 178027236) has the molecular formula C44H52N4O6S and a molecular weight of 764.99 g/mol. Its IUPAC name is 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• PubChem CID: 178027236
• Molecular Formula: C44H52N4O6S
• Molecular Weight: 764.99 g/mol
• Exact Mass: 764.36
• IUPAC Name: 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
• SMILES: CC(c1ccc(S(=O)(=O)c2cccc(OCCNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)c2)cc1)N1CCN(C2CCCCC2)CC1
• InChI: InChI=1S/C44H52N4O6S/c1-32(47-24-26-48(27-25-47)35-11-6-3-7-12-35)34-15-17-37(18-16-34)55(51,52)38-14-8-13-36(29-38)53-28-23-45-30-41(49)39-19-21-42(44-40(39)20-22-43(50)46-44)54-31-33-9-4-2-5-10-33/h2,4-5,8-10,13-22,29,32,35,41,45,49H,3,6-7,11-12,23-28,30-31H2,1H3,(H,46,50)/t32?,41-/m0/s1
• InChIKey: QTTPAQHQIRLKPD-BSMQZWCJSA-N
• XLogP: 6.65
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.99
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one (CID 178027236) is 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is CC(c1ccc(S(=O)(=O)c2cccc(OCCNC[C@H](O)c3ccc(OCc4ccccc4)c4[nH]c(=O)ccc34)c2)cc1)N1CCN(C2CCCCC2)CC1.

What is the InChIKey of 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

The InChIKey is QTTPAQHQIRLKPD-BSMQZWCJSA-N. The full InChI is InChI=1S/C44H52N4O6S/c1-32(47-24-26-48(27-25-47)35-11-6-3-7-12-35)34-15-17-37(18-16-34)55(51,52)38-14-8-13-36(29-38)53-28-23-45-30-41(49)39-19-21-42(44-40(39)20-22-43(50)46-44)54-31-33-9-4-2-5-10-33/h2,4-5,8-10,13-22,29,32,35,41,45,49H,3,6-7,11-12,23-28,30-31H2,1H3,(H,46,50)/t32?,41-/m0/s1.

What are the key properties of 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one?

5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one has a molecular weight of 764.99 g/mol, XLogP of 6.65, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-[2-[3-[4-[1-(4-cyclohexylpiperazin-1-yl)ethyl]phenyl]sulfonylphenoxy]ethylamino]-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one is sourced from PubChem (CID 178027236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).