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

C46H63N9O10 — CID 118187817

IUPACtert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCc1ncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C46H63N9O10/c1-30-38(55(42(57)64-45(5,6)7)43(58)65-46(8,9)10)49-33(26-48-30)34-27-53-17-16-47-39(53)40(50-34)54(41(56)63-44(2,3)4)31-14-15-35(52-20-18-51(19-21-52)32-28-59-29-32)36(25-31)60-23-24-62-37-13-11-12-22-61-37/h14-17,25-27,32,37H,11-13,18-24,28-29H2,1-10H3
InChIKeyXAXFOWNNOVYRSO-UHFFFAOYSA-N
MW902.06 g/mol
LogP7.69
Rot. Bonds11

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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (PubChem CID 118187817) has the molecular formula C46H63N9O10 and a molecular weight of 902.06 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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
PubChem CID118187817
Molecular FormulaC46H63N9O10
Molecular Weight902.06 g/mol
Exact Mass901.47
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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
SMILESCc1ncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C46H63N9O10/c1-30-38(55(42(57)64-45(5,6)7)43(58)65-46(8,9)10)49-33(26-48-30)34-27-53-17-16-47-39(53)40(50-34)54(41(56)63-44(2,3)4)31-14-15-35(52-20-18-51(19-21-52)32-28-59-29-32)36(25-31)60-23-24-62-37-13-11-12-22-61-37/h14-17,25-27,32,37H,11-13,18-24,28-29H2,1-10H3
InChIKeyXAXFOWNNOVYRSO-UHFFFAOYSA-N
XLogP7.69
TPSA184.75 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.06
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate (CID 118187817) 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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is Cc1ncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)nc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate?
The InChIKey is XAXFOWNNOVYRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N9O10/c1-30-38(55(42(57)64-45(5,6)7)43(58)65-46(8,9)10)49-33(26-48-30)34-27-53-17-16-47-39(53)40(50-34)54(41(56)63-44(2,3)4)31-14-15-35(52-20-18-51(19-21-52)32-28-59-29-32)36(25-31)60-23-24-62-37-13-11-12-22-61-37/h14-17,25-27,32,37H,11-13,18-24,28-29H2,1-10H3.
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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate has a molecular weight of 902.06 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 17 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-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate is sourced from PubChem (CID 118187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).