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

C111H154BCl2N29O11 — CID 158448039

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

tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (PubChem CID 158448039) has the molecular formula C111H154BCl2N29O11 and a molecular weight of 2152.36 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• PubChem CID: 158448039
• Molecular Formula: C111H154BCl2N29O11
• Molecular Weight: 2152.36 g/mol
• Exact Mass: 2150.19
• IUPAC Name: tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
• SMILES: CCCn1cc(-c2ccc3c(n2)CCCN3C2=NCc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc32)cn1.CCCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1.CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Cl)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C38H52N10O4.C32H43ClN8O4.C29H37N9O.C12H21BN2O2.ClH/c1-6-16-46-23-26(21-40-46)27-12-13-29-28(41-27)10-9-17-47(29)35-32-34(48(44-35)31-11-7-8-20-50-31)42-30(22-39-32)45-18-14-38(15-19-45)24-51-25(2)33(38)43-36(49)52-37(3,4)5;1-20-27(37-30(42)45-31(2,3)4)32(19-44-20)12-15-39(16-13-32)24-18-34-26-28(36-24)41(25-9-5-6-17-43-25)38-29(26)40-14-7-8-21-22(40)10-11-23(33)35-21;1-3-10-37-17-20(14-33-37)21-6-7-24-22(34-21)5-4-11-38(24)28-26-23(15-32-28)35-25(16-31-26)36-12-8-29(9-13-36)18-39-19(2)27(29)30;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13;/h12-13,21-23,25,31,33H,6-11,14-20,24H2,1-5H3,(H,43,49);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);6-7,14,16-17,19,27H,3-5,8-13,15,18,30H2,1-2H3;8-9H,6-7H2,1-5H3;1H/t25-,31?,33+;20-,25?,27+;19-,27+;;/m000../s1
• InChIKey: ARDISXURTNZSSG-GMHHIRIVSA-N
• XLogP: 16.94
• TPSA: 404.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.36
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride (CID 158448039) is tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride.

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

The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is CCCn1cc(-c2ccc3c(n2)CCCN3C2=NCc3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc32)cn1.CCCn1cc(-c2ccc3c(n2)CCCN3c2nn(C3CCCCO3)c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5NC(=O)OC(C)(C)C)cnc23)cn1.CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Cl)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.Cl.

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

The InChIKey is ARDISXURTNZSSG-GMHHIRIVSA-N. The full InChI is InChI=1S/C38H52N10O4.C32H43ClN8O4.C29H37N9O.C12H21BN2O2.ClH/c1-6-16-46-23-26(21-40-46)27-12-13-29-28(41-27)10-9-17-47(29)35-32-34(48(44-35)31-11-7-8-20-50-31)42-30(22-39-32)45-18-14-38(15-19-45)24-51-25(2)33(38)43-36(49)52-37(3,4)5;1-20-27(37-30(42)45-31(2,3)4)32(19-44-20)12-15-39(16-13-32)24-18-34-26-28(36-24)41(25-9-5-6-17-43-25)38-29(26)40-14-7-8-21-22(40)10-11-23(33)35-21;1-3-10-37-17-20(14-33-37)21-6-7-24-22(34-21)5-4-11-38(24)28-26-23(15-32-28)35-25(16-31-26)36-12-8-29(9-13-36)18-39-19(2)27(29)30;1-6-7-15-9-10(8-14-15)13-16-11(2,3)12(4,5)17-13;/h12-13,21-23,25,31,33H,6-11,14-20,24H2,1-5H3,(H,43,49);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);6-7,14,16-17,19,27H,3-5,8-13,15,18,30H2,1-2H3;8-9H,6-7H2,1-5H3;1H/t25-,31?,33+;20-,25?,27+;19-,27+;;/m000../s1.

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

tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride has a molecular weight of 2152.36 g/mol, XLogP of 16.94, 18 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-8-[3-(6-chloro-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-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-[1-(oxan-2-yl)-3-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate;(3S,4S)-3-methyl-8-[7-[6-(1-propylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine;1-propyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride is sourced from PubChem (CID 158448039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).