tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate

C42H57N9O8 — CID 118185269

IUPACtert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
SMILESCCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C42H57N9O8/c1-12-21-56-33-22-28(13-14-32(33)48-19-17-47(18-20-48)29-25-55-26-29)50(37(52)57-40(3,4)5)36-35-43-15-16-49(35)24-31(46-36)30-23-44-27(2)34(45-30)51(38(53)58-41(6,7)8)39(54)59-42(9,10)11/h13-16,22-24,29H,12,17-21,25-26H2,1-11H3
InChIKeyWDAGJOITAUBKPW-UHFFFAOYSA-N
MW815.97 g/mol
LogP7.55
Rot. Bonds9

About tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate

tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate (PubChem CID 118185269) has the molecular formula C42H57N9O8 and a molecular weight of 815.97 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
PubChem CID118185269
Molecular FormulaC42H57N9O8
Molecular Weight815.97 g/mol
Exact Mass815.43
IUPAC Nametert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate
SMILESCCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C42H57N9O8/c1-12-21-56-33-22-28(13-14-32(33)48-19-17-47(18-20-48)29-25-55-26-29)50(37(52)57-40(3,4)5)36-35-43-15-16-49(35)24-31(46-36)30-23-44-27(2)34(45-30)51(38(53)58-41(6,7)8)39(54)59-42(9,10)11/h13-16,22-24,29H,12,17-21,25-26H2,1-11H3
InChIKeyWDAGJOITAUBKPW-UHFFFAOYSA-N
XLogP7.55
TPSA166.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.97
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate (CID 118185269) is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate is CCCOc1cc(N(C(=O)OC(C)(C)C)c2nc(-c3cnc(C)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n3)cn3ccnc23)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
The InChIKey is WDAGJOITAUBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N9O8/c1-12-21-56-33-22-28(13-14-32(33)48-19-17-47(18-20-48)29-25-55-26-29)50(37(52)57-40(3,4)5)36-35-43-15-16-49(35)24-31(46-36)30-23-44-27(2)34(45-30)51(38(53)58-41(6,7)8)39(54)59-42(9,10)11/h13-16,22-24,29H,12,17-21,25-26H2,1-11H3.
What are the key properties of tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate?
tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate has a molecular weight of 815.97 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[4-[4-(oxetan-3-yl)piperazin-1-yl]-3-propoxyphenyl]carbamate is sourced from PubChem (CID 118185269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).