tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid

C62H90BBrN12O14 — CID 158046923

IUPACtert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid
SMILESCOC[C@H]1C[C@H]2COc3c(-c4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(CO)n4)ccnc3N2C1.COC[C@H]1C[C@H]2COc3c(B(O)O)ccnc3N2C1.C[C@@H]1OCC2(CCN(c3ncc(Br)nc3CO)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C31H44N6O6.C19H29BrN4O4.C12H17BN2O4/c1-19-26(35-29(39)43-30(2,3)4)31(18-42-19)7-10-36(11-8-31)27-24(15-38)34-23(13-33-27)22-6-9-32-28-25(22)41-17-21-12-20(16-40-5)14-37(21)28;1-12-15(23-17(26)28-18(2,3)4)19(11-27-12)5-7-24(8-6-19)16-13(10-25)22-14(20)9-21-16;1-18-6-8-4-9-7-19-11-10(13(16)17)2-3-14-12(11)15(9)5-8/h6,9,13,19-21,26,38H,7-8,10-12,14-18H2,1-5H3,(H,35,39);9,12,15,25H,5-8,10-11H2,1-4H3,(H,23,26);2-3,8-9,16-17H,4-7H2,1H3/t19-,20-,21-,26+;12-,15+;8-,9-/m000/s1
InChIKeyFJAKAMVPVNNQMF-SEVXAYSYSA-N
MW1318.19 g/mol
LogP4.79
Rot. Bonds12

About tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid

tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid (PubChem CID 158046923) has the molecular formula C62H90BBrN12O14 and a molecular weight of 1318.19 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid
PubChem CID158046923
Molecular FormulaC62H90BBrN12O14
Molecular Weight1318.19 g/mol
Exact Mass1316.60
IUPAC Nametert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid
SMILESCOC[C@H]1C[C@H]2COc3c(-c4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(CO)n4)ccnc3N2C1.COC[C@H]1C[C@H]2COc3c(B(O)O)ccnc3N2C1.C[C@@H]1OCC2(CCN(c3ncc(Br)nc3CO)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C31H44N6O6.C19H29BrN4O4.C12H17BN2O4/c1-19-26(35-29(39)43-30(2,3)4)31(18-42-19)7-10-36(11-8-31)27-24(15-38)34-23(13-33-27)22-6-9-32-28-25(22)41-17-21-12-20(16-40-5)14-37(21)28;1-12-15(23-17(26)28-18(2,3)4)19(11-27-12)5-7-24(8-6-19)16-13(10-25)22-14(20)9-21-16;1-18-6-8-4-9-7-19-11-10(13(16)17)2-3-14-12(11)15(9)5-8/h6,9,13,19-21,26,38H,7-8,10-12,14-18H2,1-5H3,(H,35,39);9,12,15,25H,5-8,10-11H2,1-4H3,(H,23,26);2-3,8-9,16-17H,4-7H2,1H3/t19-,20-,21-,26+;12-,15+;8-,9-/m000/s1
InChIKeyFJAKAMVPVNNQMF-SEVXAYSYSA-N
XLogP4.79
TPSA303.26 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001318.19
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid (CID 158046923) is tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid is COC[C@H]1C[C@H]2COc3c(-c4cnc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(CO)n4)ccnc3N2C1.COC[C@H]1C[C@H]2COc3c(B(O)O)ccnc3N2C1.C[C@@H]1OCC2(CCN(c3ncc(Br)nc3CO)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid?
The InChIKey is FJAKAMVPVNNQMF-SEVXAYSYSA-N. The full InChI is InChI=1S/C31H44N6O6.C19H29BrN4O4.C12H17BN2O4/c1-19-26(35-29(39)43-30(2,3)4)31(18-42-19)7-10-36(11-8-31)27-24(15-38)34-23(13-33-27)22-6-9-32-28-25(22)41-17-21-12-20(16-40-5)14-37(21)28;1-12-15(23-17(26)28-18(2,3)4)19(11-27-12)5-7-24(8-6-19)16-13(10-25)22-14(20)9-21-16;1-18-6-8-4-9-7-19-11-10(13(16)17)2-3-14-12(11)15(9)5-8/h6,9,13,19-21,26,38H,7-8,10-12,14-18H2,1-5H3,(H,35,39);9,12,15,25H,5-8,10-11H2,1-4H3,(H,23,26);2-3,8-9,16-17H,4-7H2,1H3/t19-,20-,21-,26+;12-,15+;8-,9-/m000/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid?
tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid has a molecular weight of 1318.19 g/mol, XLogP of 4.79, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[5-bromo-3-(hydroxymethyl)pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-8-[3-(hydroxymethyl)-5-[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]pyrazin-2-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;[(4S,6S)-4-(methoxymethyl)-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]boronic acid is sourced from PubChem (CID 158046923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).