2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride

C108H148BCl2N29O14 — CID 158522606

About 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride

2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride (PubChem CID 158522606) has the molecular formula C108H148BCl2N29O14 and a molecular weight of 2158.28 g/mol. Its IUPAC name is 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride
• PubChem CID: 158522606
• Molecular Formula: C108H148BCl2N29O14
• Molecular Weight: 2158.28 g/mol
• Exact Mass: 2156.12
• IUPAC Name: 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride
• SMILES: CC1(C)OB(c2cnn(CCO)c2)OC1(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(CCO)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Cl)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5cnn(CCO)c5)ccc43)CC2)[C@@H]1N.Cl
• InChI: InChI=1S/C37H50N10O5.C32H43ClN8O4.C28H35N9O2.C11H19BN2O3.ClH/c1-24-32(42-35(49)52-36(2,3)4)37(23-51-24)12-15-44(16-13-37)29-21-38-31-33(41-29)47(30-9-5-6-19-50-30)43-34(31)46-14-7-8-27-28(46)11-10-26(40-27)25-20-39-45(22-25)17-18-48;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;1-18-26(29)28(17-39-18)6-9-35(10-7-28)24-15-30-25-22(34-24)14-31-27(25)37-8-2-3-21-23(37)5-4-20(33-21)19-13-32-36(16-19)11-12-38;1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15;/h10-11,20-22,24,30,32,48H,5-9,12-19,23H2,1-4H3,(H,42,49);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);4-5,13,15-16,18,26,38H,2-3,6-12,14,17,29H2,1H3;7-8,15H,5-6H2,1-4H3;1H/t24-,30?,32+;20-,25?,27+;18-,26+;;/m000../s1
• InChIKey: JWIIEYUPVHFRIQ-YNYQWDNHSA-N
• XLogP: 12.69
• TPSA: 464.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 41
• Rotatable Bonds: 18
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2158.28
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	41

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 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride?

The IUPAC name of 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride (CID 158522606) is 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride.

What is the SMILES notation for 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride?

The canonical SMILES for 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride is CC1(C)OB(c2cnn(CCO)c2)OC1(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7cnn(CCO)c7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(Cl)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(n3)CN=C4N3CCCc4nc(-c5cnn(CCO)c5)ccc43)CC2)[C@@H]1N.Cl.

What is the InChIKey of 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride?

The InChIKey is JWIIEYUPVHFRIQ-YNYQWDNHSA-N. The full InChI is InChI=1S/C37H50N10O5.C32H43ClN8O4.C28H35N9O2.C11H19BN2O3.ClH/c1-24-32(42-35(49)52-36(2,3)4)37(23-51-24)12-15-44(16-13-37)29-21-38-31-33(41-29)47(30-9-5-6-19-50-30)43-34(31)46-14-7-8-27-28(46)11-10-26(40-27)25-20-39-45(22-25)17-18-48;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;1-18-26(29)28(17-39-18)6-9-35(10-7-28)24-15-30-25-22(34-24)14-31-27(25)37-8-2-3-21-23(37)5-4-20(33-21)19-13-32-36(16-19)11-12-38;1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15;/h10-11,20-22,24,30,32,48H,5-9,12-19,23H2,1-4H3,(H,42,49);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);4-5,13,15-16,18,26,38H,2-3,6-12,14,17,29H2,1H3;7-8,15H,5-6H2,1-4H3;1H/t24-,30?,32+;20-,25?,27+;18-,26+;;/m000../s1.

What are the key properties of 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride?

2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride has a molecular weight of 2158.28 g/mol, XLogP of 12.69, 18 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrazol-1-yl]ethanol;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)-8-[3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-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;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 158522606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).