[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate

C25H25BrN4O4 — CID 58583380

IUPAC[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate
SMILESCCc1nc(N[C@H]2c3ccccc3CC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)c(CC)nc1Br
InChIInChI=1S/C25H25BrN4O4/c1-3-19-23(26)27-20(4-2)24(28-19)29-22-18-8-6-5-7-15(18)11-14-21(22)34-25(31)16-9-12-17(13-10-16)30(32)33/h5-10,12-13,21-22H,3-4,11,14H2,1-2H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyYHXYSHXOBPZGPV-YADHBBJMSA-N
MW525.40 g/mol
LogP5.60
Rot. Bonds7

About [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate

[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate (PubChem CID 58583380) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 g/mol. Its IUPAC name is [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate
PubChem CID58583380
Molecular FormulaC25H25BrN4O4
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Name[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate
SMILESCCc1nc(N[C@H]2c3ccccc3CC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)c(CC)nc1Br
InChIInChI=1S/C25H25BrN4O4/c1-3-19-23(26)27-20(4-2)24(28-19)29-22-18-8-6-5-7-15(18)11-14-21(22)34-25(31)16-9-12-17(13-10-16)30(32)33/h5-10,12-13,21-22H,3-4,11,14H2,1-2H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyYHXYSHXOBPZGPV-YADHBBJMSA-N
XLogP5.60
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3,6-diethyl-N-[(1S,2R)-2-ethyl-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58631223
5-bromo-3,6-diethyl-N-[(1S,2S)-2-ethyl-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
CID 58631224
[(3S,4R)-4-hydroxy-1,1-dimethylsilinan-3-yl] 4-nitrobenzoate
CID 10881426
[(6R,7R)-7-(4-nitrobenzoyl)oxy-6-bicyclo[10.2.2]hexadeca-1(14),12,15-trienyl] 4-nitrobenzoate
CID 98541790
[4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(phenylmethoxymethyl)cyclopentyl] 4-nitrobenzoate
CID 66823305
[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]furo[3,2-d]pyrimidin-7-yl]-2-(sulfamoyloxymethyl)cyclopentyl] 4-nitrobenzoate
CID 86663632
(2-methylcyclohex-2-en-1-yl) 4-nitrobenzoate
CID 135072064
[(1S,2S)-2-(2-fluoronaphthalen-1-yl)cyclohexyl] 4-nitrobenzoate
CID 139705864
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[(1S,2S)-2-[2-(methoxymethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705870
[(1R,2R)-2-[2-(2-methoxyethoxy)naphthalen-1-yl]cyclohexyl] 4-nitrobenzoate
CID 139705997

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate?
The IUPAC name of [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate (CID 58583380) is [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate is CCc1nc(N[C@H]2c3ccccc3CC[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)c(CC)nc1Br.
What is the InChIKey of [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate?
The InChIKey is YHXYSHXOBPZGPV-YADHBBJMSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-3-19-23(26)27-20(4-2)24(28-19)29-22-18-8-6-5-7-15(18)11-14-21(22)34-25(31)16-9-12-17(13-10-16)30(32)33/h5-10,12-13,21-22H,3-4,11,14H2,1-2H3,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate?
[(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate has a molecular weight of 525.40 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 58583380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).