methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C24H36BrN3O3 — CID 155662572

IUPACmethyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Br)cn(C2CCC(C(C)(C)C)CC2)c1=O
InChIInChI=1S/C24H36BrN3O3/c1-24(2,3)16-9-11-17(12-10-16)28-13-18(25)26-21(22(28)29)27-20-15-7-5-14(6-8-15)19(20)23(30)31-4/h13-17,19-20H,5-12H2,1-4H3,(H,26,27)/t14?,15?,16?,17?,19-,20-/m0/s1
InChIKeyXDAVFLONUZADEM-ZFJXHIGWSA-N
MW494.47 g/mol
LogP5.17
Rot. Bonds4

About methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155662572) has the molecular formula C24H36BrN3O3 and a molecular weight of 494.47 g/mol. Its IUPAC name is methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID155662572
Molecular FormulaC24H36BrN3O3
Molecular Weight494.47 g/mol
Exact Mass493.19
IUPAC Namemethyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Br)cn(C2CCC(C(C)(C)C)CC2)c1=O
InChIInChI=1S/C24H36BrN3O3/c1-24(2,3)16-9-11-17(12-10-16)28-13-18(25)26-21(22(28)29)27-20-15-7-5-14(6-8-15)19(20)23(30)31-4/h13-17,19-20H,5-12H2,1-4H3,(H,26,27)/t14?,15?,16?,17?,19-,20-/m0/s1
InChIKeyXDAVFLONUZADEM-ZFJXHIGWSA-N
XLogP5.17
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 155662572) is methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(Br)cn(C2CCC(C(C)(C)C)CC2)c1=O.
What is the InChIKey of methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is XDAVFLONUZADEM-ZFJXHIGWSA-N. The full InChI is InChI=1S/C24H36BrN3O3/c1-24(2,3)16-9-11-17(12-10-16)28-13-18(25)26-21(22(28)29)27-20-15-7-5-14(6-8-15)19(20)23(30)31-4/h13-17,19-20H,5-12H2,1-4H3,(H,26,27)/t14?,15?,16?,17?,19-,20-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 494.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[[6-bromo-4-(4-tert-butylcyclohexyl)-3-oxopyrazin-2-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155662572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).