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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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

C95H124ClN27O9 — CID 158044740

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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 (PubChem CID 158044740) has the molecular formula C95H124ClN27O9 and a molecular weight of 1823.67 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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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.

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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
• PubChem CID: 158044740
• Molecular Formula: C95H124ClN27O9
• Molecular Weight: 1823.67 g/mol
• Exact Mass: 1821.98
• 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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccnn7C)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(-c5ccnn5C)ccc43)CC2)[C@@H]1N
• InChI: InChI=1S/C36H48N10O4.C32H43ClN8O4.C27H33N9O/c1-23-31(41-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(40-28)46(29-10-6-7-20-48-29)42-33(30)45-17-8-9-24-27(45)12-11-25(39-24)26-13-16-38-43(26)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;1-17-25(28)27(16-37-17)8-12-35(13-9-27)23-15-29-24-20(33-23)14-30-26(24)36-11-3-4-18-22(36)6-5-19(32-18)21-7-10-31-34(21)2/h11-13,16,21,23,29,31H,6-10,14-15,17-20,22H2,1-5H3,(H,41,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);5-7,10,15,17,25H,3-4,8-9,11-14,16,28H2,1-2H3/t23-,29?,31+;20-,25?,27+;17-,25+/m000/s1
• InChIKey: FITUHMHLPRIHIE-RVYBQKFXSA-N
• XLogP: 13.18
• TPSA: 367.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 11
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.67
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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?

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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 (CID 158044740) 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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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.

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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?

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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 is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(-c7ccnn7C)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(-c5ccnn5C)ccc43)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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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?

The InChIKey is FITUHMHLPRIHIE-RVYBQKFXSA-N. The full InChI is InChI=1S/C36H48N10O4.C32H43ClN8O4.C27H33N9O/c1-23-31(41-34(47)50-35(2,3)4)36(22-49-23)14-18-44(19-15-36)28-21-37-30-32(40-28)46(29-10-6-7-20-48-29)42-33(30)45-17-8-9-24-27(45)12-11-25(39-24)26-13-16-38-43(26)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;1-17-25(28)27(16-37-17)8-12-35(13-9-27)23-15-29-24-20(33-23)14-30-26(24)36-11-3-4-18-22(36)6-5-19(32-18)21-7-10-31-34(21)2/h11-13,16,21,23,29,31H,6-10,14-15,17-20,22H2,1-5H3,(H,41,47);10-11,18,20,25,27H,5-9,12-17,19H2,1-4H3,(H,37,42);5-7,10,15,17,25H,3-4,8-9,11-14,16,28H2,1-2H3/t23-,29?,31+;20-,25?,27+;17-,25+/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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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?

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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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 has a molecular weight of 1823.67 g/mol, XLogP of 13.18, 11 rotatable bonds, 3 hydrogen bond donors, and 34 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-[3-[6-(2-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;(3S,4S)-3-methyl-8-[7-[6-(2-methylpyrazol-3-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 is sourced from PubChem (CID 158044740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).