[1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C44H52N6O6 — CID 66968086

About [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 66968086) has the molecular formula C44H52N6O6 and a molecular weight of 760.94 g/mol. Its IUPAC name is [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 66968086
• Molecular Formula: C44H52N6O6
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.39
• IUPAC Name: [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: O=C(NCCCCCNC[C@@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12)NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
• InChI: InChI=1S/C44H52N6O6/c51-39(36-18-20-40(42-37(36)19-21-41(52)49-42)55-31-32-12-4-1-5-13-32)30-45-24-10-3-11-25-46-43(53)47-26-29-50-27-22-34(23-28-50)56-44(54)48-38-17-9-8-16-35(38)33-14-6-2-7-15-33/h1-2,4-9,12-21,34,39,45,51H,3,10-11,22-31H2,(H,48,54)(H,49,52)(H2,46,47,53)/t39-/m1/s1
• InChIKey: GXGVFZSKNLLKHV-LDLOPFEMSA-N
• XLogP: 6.58
• TPSA: 157.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 66968086) is [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(NCCCCCNC[C@@H](O)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12)NCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.

What is the InChIKey of [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is GXGVFZSKNLLKHV-LDLOPFEMSA-N. The full InChI is InChI=1S/C44H52N6O6/c51-39(36-18-20-40(42-37(36)19-21-41(52)49-42)55-31-32-12-4-1-5-13-32)30-45-24-10-3-11-25-46-43(53)47-26-29-50-27-22-34(23-28-50)56-44(54)48-38-17-9-8-16-35(38)33-14-6-2-7-15-33/h1-2,4-9,12-21,34,39,45,51H,3,10-11,22-31H2,(H,48,54)(H,49,52)(H2,46,47,53)/t39-/m1/s1.

What are the key properties of [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 760.94 g/mol, XLogP of 6.58, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[5-[[(2S)-2-hydroxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 66968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).