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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

C95H132ClN27O9 — CID 157471230

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 157471230) has the molecular formula C95H132ClN27O9 and a molecular weight of 1831.73 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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 157471230
• Molecular Formula: C95H132ClN27O9
• Molecular Weight: 1831.73 g/mol
• Exact Mass: 1830.04
• 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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: 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(N5CCCc6nc(N7CCCCC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
• InChI: InChI=1S/C37H53N9O4.C32H43ClN8O4.C26H36N10O/c1-25-32(41-35(47)50-36(2,3)4)37(24-49-25)15-20-44(21-16-37)29-23-38-31-33(40-29)46(30-12-6-9-22-48-30)42-34(31)45-19-10-11-26-27(45)13-14-28(39-26)43-17-7-5-8-18-43;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;1-17-23(27)26(16-37-17)6-11-34(12-7-26)21-15-29-22-24(31-21)32-33-25(22)36-10-2-3-18-19(36)4-5-20(30-18)35-13-8-28-9-14-35/h13-14,23,25,30,32H,5-12,15-22,24H2,1-4H3,(H,41,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);4-5,15,17,23,28H,2-3,6-14,16,27H2,1H3,(H,31,32,33)/t25-,30?,32+;20-,25?,27+;17-,23+/m000/s1
• InChIKey: BVBGZRPYFALKMB-QPCMQHLKSA-N
• XLogP: 13.02
• TPSA: 367.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 12
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.73
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 157471230) 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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is 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(N5CCCc6nc(N7CCCCC7)ccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCNCC7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is BVBGZRPYFALKMB-QPCMQHLKSA-N. The full InChI is InChI=1S/C37H53N9O4.C32H43ClN8O4.C26H36N10O/c1-25-32(41-35(47)50-36(2,3)4)37(24-49-25)15-20-44(21-16-37)29-23-38-31-33(40-29)46(30-12-6-9-22-48-30)42-34(31)45-19-10-11-26-27(45)13-14-28(39-26)43-17-7-5-8-18-43;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;1-17-23(27)26(16-37-17)6-11-34(12-7-26)21-15-29-22-24(31-21)32-33-25(22)36-10-2-3-18-19(36)4-5-20(30-18)35-13-8-28-9-14-35/h13-14,23,25,30,32H,5-12,15-22,24H2,1-4H3,(H,41,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);4-5,15,17,23,28H,2-3,6-14,16,27H2,1H3,(H,31,32,33)/t25-,30?,32+;20-,25?,27+;17-,23+/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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?

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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 1831.73 g/mol, XLogP of 13.02, 12 rotatable bonds, 5 hydrogen bond donors, and 33 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-piperidin-1-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-[3-(6-piperazin-1-yl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 157471230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).