tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane

C92H133BClIN22O10S4 — CID 159811633

About tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane

tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane (PubChem CID 159811633) has the molecular formula C92H133BClIN22O10S4 and a molecular weight of 2008.66 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane
• PubChem CID: 159811633
• Molecular Formula: C92H133BClIN22O10S4
• Molecular Weight: 2008.66 g/mol
• Exact Mass: 2006.83
• IUPAC Name: tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccc2c(n1)CCCC2.Cn1ccc(-c2ccc3c(n2)CCCC3)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.S.S.S.S
• InChI: InChI=1S/C36H48N10O4.C24H35IN6O4.C13H15N3.C10H17BN2O2.C9H10ClN.4H2S/c1-23-31(40-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(39-28)46(29-10-6-7-20-48-29)42-33(30)45-16-8-9-26-27(45)12-11-24(38-26)25-13-17-43(5)41-25;1-15-19(28-22(32)35-23(2,3)4)24(14-34-15)8-10-30(11-9-24)16-13-26-18-20(25)29-31(21(18)27-16)17-7-5-6-12-33-17;1-16-9-8-13(15-16)12-7-6-10-4-2-3-5-11(10)14-12;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;10-9-6-5-7-3-1-2-4-8(7)11-9;;;;/h11-13,17,21,23,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,40,47);13,15,17,19H,5-12,14H2,1-4H3,(H,28,32);6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;4*1H2/t23-,29?,31+;15-,17?,19+;;;;;;;/m00......./s1
• InChIKey: NLCGCMRMCNOBAV-SAISSVPOSA-N
• XLogP: 15.48
• TPSA: 321.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 10
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2008.66
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane (CID 159811633) is tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane.

What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane is C[C@@H]1OCC2(CCN(c3cnc4c(I)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccn(C)n7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.Clc1ccc2c(n1)CCCC2.Cn1ccc(-c2ccc3c(n2)CCCC3)n1.Cn1ccc(B2OC(C)(C)C(C)(C)O2)n1.S.S.S.S.

What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

The InChIKey is NLCGCMRMCNOBAV-SAISSVPOSA-N. The full InChI is InChI=1S/C36H48N10O4.C24H35IN6O4.C13H15N3.C10H17BN2O2.C9H10ClN.4H2S/c1-23-31(40-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(39-28)46(29-10-6-7-20-48-29)42-33(30)45-16-8-9-26-27(45)12-11-24(38-26)25-13-17-43(5)41-25;1-15-19(28-22(32)35-23(2,3)4)24(14-34-15)8-10-30(11-9-24)16-13-26-18-20(25)29-31(21(18)27-16)17-7-5-6-12-33-17;1-16-9-8-13(15-16)12-7-6-10-4-2-3-5-11(10)14-12;1-9(2)10(3,4)15-11(14-9)8-6-7-13(5)12-8;10-9-6-5-7-3-1-2-4-8(7)11-9;;;;/h11-13,17,21,23,29,31H,6-10,14-16,18-20,22H2,1-5H3,(H,40,47);13,15,17,19H,5-12,14H2,1-4H3,(H,28,32);6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;4*1H2/t23-,29?,31+;15-,17?,19+;;;;;;;/m00......./s1.

What are the key properties of tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane?

tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane has a molecular weight of 2008.66 g/mol, XLogP of 15.48, 10 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-8-[3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-methyl-8-[3-[6-(1-methylpyrazol-3-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;2-chloro-5,6,7,8-tetrahydroquinoline;2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydroquinoline;1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;sulfane is sourced from PubChem (CID 159811633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).