[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H28ClN3O3 — CID 58583502

IUPAC[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(Cl)cc2OC)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H28ClN3O3/c1-5-20-24(19-12-11-17(27)14-22(19)32-4)28-21(6-2)26(29-20)30-25-18-10-8-7-9-16(18)13-23(25)33-15(3)31/h7-12,14,23,25H,5-6,13H2,1-4H3,(H,29,30)/t23-,25+/m0/s1
InChIKeyJCWBPLSRPLLRAU-UKILVPOCSA-N
MW465.98 g/mol
LogP5.57
Rot. Bonds7

About [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 58583502) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID58583502
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Name[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(Cl)cc2OC)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H28ClN3O3/c1-5-20-24(19-12-11-17(27)14-22(19)32-4)28-21(6-2)26(29-20)30-25-18-10-8-7-9-16(18)13-23(25)33-15(3)31/h7-12,14,23,25H,5-6,13H2,1-4H3,(H,29,30)/t23-,25+/m0/s1
InChIKeyJCWBPLSRPLLRAU-UKILVPOCSA-N
XLogP5.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 58583502) is [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(Cl)cc2OC)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is JCWBPLSRPLLRAU-UKILVPOCSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-5-20-24(19-12-11-17(27)14-22(19)32-4)28-21(6-2)26(29-20)30-25-18-10-8-7-9-16(18)13-23(25)33-15(3)31/h7-12,14,23,25H,5-6,13H2,1-4H3,(H,29,30)/t23-,25+/m0/s1.
What are the key properties of [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 465.98 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[5-(4-chloro-2-methoxyphenyl)-3,6-diethylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 58583502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).