[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate

C34H45F3N4O6 — CID 162571857

IUPAC[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)C(=O)[C@H]1N(C(=O)CNC(=O)OC2CCCC2(C)CCCCCc2nc3ccc(OCC(F)(F)F)cc3[nH]c2=O)CCC12CC2
InChIInChI=1S/C34H45F3N4O6/c1-21(2)28(43)29-33(14-15-33)16-17-41(29)27(42)19-38-31(45)47-26-9-7-13-32(26,3)12-6-4-5-8-24-30(44)40-25-18-22(10-11-23(25)39-24)46-20-34(35,36)37/h10-11,18,21,26,29H,4-9,12-17,19-20H2,1-3H3,(H,38,45)(H,40,44)/t26?,29-,32?/m1/s1
InChIKeyZJGWIKPHCFNYJV-FYLLWHEGSA-N
MW662.75 g/mol
LogP5.86
Rot. Bonds13

About [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate

[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (PubChem CID 162571857) has the molecular formula C34H45F3N4O6 and a molecular weight of 662.75 g/mol. Its IUPAC name is [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
PubChem CID162571857
Molecular FormulaC34H45F3N4O6
Molecular Weight662.75 g/mol
Exact Mass662.33
IUPAC Name[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)C(=O)[C@H]1N(C(=O)CNC(=O)OC2CCCC2(C)CCCCCc2nc3ccc(OCC(F)(F)F)cc3[nH]c2=O)CCC12CC2
InChIInChI=1S/C34H45F3N4O6/c1-21(2)28(43)29-33(14-15-33)16-17-41(29)27(42)19-38-31(45)47-26-9-7-13-32(26,3)12-6-4-5-8-24-30(44)40-25-18-22(10-11-23(25)39-24)46-20-34(35,36)37/h10-11,18,21,26,29H,4-9,12-17,19-20H2,1-3H3,(H,38,45)(H,40,44)/t26?,29-,32?/m1/s1
InChIKeyZJGWIKPHCFNYJV-FYLLWHEGSA-N
XLogP5.86
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The IUPAC name of [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate (CID 162571857) is [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The canonical SMILES for [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is CC(C)C(=O)[C@H]1N(C(=O)CNC(=O)OC2CCCC2(C)CCCCCc2nc3ccc(OCC(F)(F)F)cc3[nH]c2=O)CCC12CC2.
What is the InChIKey of [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
The InChIKey is ZJGWIKPHCFNYJV-FYLLWHEGSA-N. The full InChI is InChI=1S/C34H45F3N4O6/c1-21(2)28(43)29-33(14-15-33)16-17-41(29)27(42)19-38-31(45)47-26-9-7-13-32(26,3)12-6-4-5-8-24-30(44)40-25-18-22(10-11-23(25)39-24)46-20-34(35,36)37/h10-11,18,21,26,29H,4-9,12-17,19-20H2,1-3H3,(H,38,45)(H,40,44)/t26?,29-,32?/m1/s1.
What are the key properties of [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate?
[2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate has a molecular weight of 662.75 g/mol, XLogP of 5.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[5-[3-oxo-6-(2,2,2-trifluoroethoxy)-4H-quinoxalin-2-yl]pentyl]cyclopentyl] N-[2-[(4S)-4-(2-methylpropanoyl)-5-azaspiro[2.4]heptan-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 162571857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).