[1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate

C53H62N6O7 — CID 90360524

About [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate

[1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate (PubChem CID 90360524) has the molecular formula C53H62N6O7 and a molecular weight of 895.11 g/mol. Its IUPAC name is [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate.

Molecular Properties

• Compound Name: [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate
• PubChem CID: 90360524
• Molecular Formula: C53H62N6O7
• Molecular Weight: 895.11 g/mol
• Exact Mass: 894.47
• IUPAC Name: [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate
• SMILES: C=C(/C=C\C=C/CNC(=O)OC1CCN(CCC(=O)N(C)c2ccc(CC(=O)NCCc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C53H62N6O7/c1-37(42-11-7-4-8-12-42)10-6-5-9-29-55-53(65)66-44-26-31-59(32-27-44)33-28-51(64)58(3)43-19-17-41(18-20-43)35-50(63)54-30-25-39-13-15-40(16-14-39)34-38(2)56-36-48(61)45-21-23-47(60)52-46(45)22-24-49(62)57-52/h4-24,38,44,48,56,60-61H,1,25-36H2,2-3H3,(H,54,63)(H,55,65)(H,57,62)/b9-5-,10-6-/t38-,48+/m1/s1
• InChIKey: DBVMNOTWILCQOX-VDTYVQIFSA-N
• XLogP: 6.76
• TPSA: 176.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.11
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate?

The IUPAC name of [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate (CID 90360524) is [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate.

What is the SMILES notation for [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate?

The canonical SMILES for [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate is C=C(/C=C\C=C/CNC(=O)OC1CCN(CCC(=O)N(C)c2ccc(CC(=O)NCCc3ccc(C[C@@H](C)NC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)CC1)c1ccccc1.

What is the InChIKey of [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate?

The InChIKey is DBVMNOTWILCQOX-VDTYVQIFSA-N. The full InChI is InChI=1S/C53H62N6O7/c1-37(42-11-7-4-8-12-42)10-6-5-9-29-55-53(65)66-44-26-31-59(32-27-44)33-28-51(64)58(3)43-19-17-41(18-20-43)35-50(63)54-30-25-39-13-15-40(16-14-39)34-38(2)56-36-48(61)45-21-23-47(60)52-46(45)22-24-49(62)57-52/h4-24,38,44,48,56,60-61H,1,25-36H2,2-3H3,(H,54,63)(H,55,65)(H,57,62)/b9-5-,10-6-/t38-,48+/m1/s1.

What are the key properties of [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate?

[1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate has a molecular weight of 895.11 g/mol, XLogP of 6.76, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-[2-[2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]ethylamino]-2-oxoethyl]-N-methylanilino]-3-oxopropyl]piperidin-4-yl] N-[(2Z,4Z)-6-phenylhepta-2,4,6-trienyl]carbamate is sourced from PubChem (CID 90360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).