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-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride

C99H133Cl2N23O9 — CID 159947473

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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (PubChem CID 159947473) has the molecular formula C99H133Cl2N23O9 and a molecular weight of 1860.21 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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
• PubChem CID: 159947473
• Molecular Formula: C99H133Cl2N23O9
• Molecular Weight: 1860.21 g/mol
• Exact Mass: 1858.00
• 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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCCCC7)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(C5=CCCCC5)ccc43)CC2)[C@@H]1N.Cl
• InChI: InChI=1S/C38H52N8O4.C32H43ClN8O4.C29H37N7O.ClH/c1-25-33(42-36(47)50-37(2,3)4)38(24-49-25)17-20-44(21-18-38)30-23-39-32-34(41-30)46(31-14-8-9-22-48-31)43-35(32)45-19-10-13-28-29(45)16-15-27(40-28)26-11-6-5-7-12-26;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;1-19-27(30)29(18-37-19)11-14-35(15-12-29)25-17-31-26-23(34-25)16-32-28(26)36-13-5-8-22-24(36)10-9-21(33-22)20-6-3-2-4-7-20;/h11,15-16,23,25,31,33H,5-10,12-14,17-22,24H2,1-4H3,(H,42,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);6,9-10,17,19,27H,2-5,7-8,11-16,18,30H2,1H3;1H/t25-,31?,33+;20-,25?,27+;19-,27+;/m000./s1
• InChIKey: QMUWWRVUMMVPRC-WAJQSAJLSA-N
• XLogP: 16.71
• TPSA: 332.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.21
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride (CID 159947473) 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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(C7=CCCCC7)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(C5=CCCCC5)ccc43)CC2)[C@@H]1N.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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride?

The InChIKey is QMUWWRVUMMVPRC-WAJQSAJLSA-N. The full InChI is InChI=1S/C38H52N8O4.C32H43ClN8O4.C29H37N7O.ClH/c1-25-33(42-36(47)50-37(2,3)4)38(24-49-25)17-20-44(21-18-38)30-23-39-32-34(41-30)46(31-14-8-9-22-48-31)43-35(32)45-19-10-13-28-29(45)16-15-27(40-28)26-11-6-5-7-12-26;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;1-19-27(30)29(18-37-19)11-14-35(15-12-29)25-17-31-26-23(34-25)16-32-28(26)36-13-5-8-22-24(36)10-9-21(33-22)20-6-3-2-4-7-20;/h11,15-16,23,25,31,33H,5-10,12-14,17-22,24H2,1-4H3,(H,42,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);6,9-10,17,19,27H,2-5,7-8,11-16,18,30H2,1H3;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride has a molecular weight of 1860.21 g/mol, XLogP of 16.71, 11 rotatable bonds, 3 hydrogen bond donors, and 30 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)-8-[3-[6-(cyclohexen-1-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;(3S,4S)-8-[7-[6-(cyclohexen-1-yl)-3,4-dihydro-2H-1,5-naphthyridin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-3-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine;hydrochloride is sourced from PubChem (CID 159947473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).