tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate

C25H31BrN2O5S — CID 163531758

IUPACtert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CC(OCC(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1
InChIInChI=1S/C25H31BrN2O5S/c1-17-6-5-7-21(12-17)34(30,31)28-15-19-14-20(32-16-24(29)33-25(2,3)4)10-11-27(19)22-9-8-18(26)13-23(22)28/h5-9,12-13,19-20H,10-11,14-16H2,1-4H3/t19-,20?/m0/s1
InChIKeyDTPAWHJPGIMSDT-XJDOXCRVSA-N
MW551.50 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate

tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate (PubChem CID 163531758) has the molecular formula C25H31BrN2O5S and a molecular weight of 551.50 g/mol. Its IUPAC name is tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate
PubChem CID163531758
Molecular FormulaC25H31BrN2O5S
Molecular Weight551.50 g/mol
Exact Mass550.11
IUPAC Nametert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate
SMILESCc1cccc(S(=O)(=O)N2C[C@@H]3CC(OCC(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1
InChIInChI=1S/C25H31BrN2O5S/c1-17-6-5-7-21(12-17)34(30,31)28-15-19-14-20(32-16-24(29)33-25(2,3)4)10-11-27(19)22-9-8-18(26)13-23(22)28/h5-9,12-13,19-20H,10-11,14-16H2,1-4H3/t19-,20?/m0/s1
InChIKeyDTPAWHJPGIMSDT-XJDOXCRVSA-N
XLogP4.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate with MolForge

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Related Compounds

tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 163609792
2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid
CID 163530697
tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864487
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494
tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
CID 155021188
tert-butyl N-[2-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]carbamate
CID 129293253
(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
CID 154658500
methyl 2-[[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-3-hydroxy-2-methylpropanoate
CID 149275652
butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 156901736
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 163484800
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 163978836
(3R)-3-[(2S)-6-bromo-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butanoic acid
CID 146689653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate?
The IUPAC name of tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate (CID 163531758) is tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate?
The canonical SMILES for tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate is Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(OCC(=O)OC(C)(C)C)CCN3c3ccc(Br)cc32)c1.
What is the InChIKey of tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate?
The InChIKey is DTPAWHJPGIMSDT-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H31BrN2O5S/c1-17-6-5-7-21(12-17)34(30,31)28-15-19-14-20(32-16-24(29)33-25(2,3)4)10-11-27(19)22-9-8-18(26)13-23(22)28/h5-9,12-13,19-20H,10-11,14-16H2,1-4H3/t19-,20?/m0/s1.
What are the key properties of tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate?
tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate has a molecular weight of 551.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate is sourced from PubChem (CID 163531758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).