tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C36H50N8O5 — CID 135388768

About tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135388768) has the molecular formula C36H50N8O5 and a molecular weight of 674.85 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• PubChem CID: 135388768
• Molecular Formula: C36H50N8O5
• Molecular Weight: 674.85 g/mol
• Exact Mass: 674.39
• IUPAC Name: tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
• SMILES: CNC(=O)Cc1cccc2c1CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
• InChI: InChI=1S/C36H50N8O5/c1-23-31(40-34(46)49-35(2,3)4)36(22-48-23)14-17-42(18-15-36)27-21-38-30-32(39-27)44(29-13-6-7-19-47-29)41-33(30)43-16-9-11-25-24(20-28(45)37-5)10-8-12-26(25)43/h8,10,12,21,23,29,31H,6-7,9,11,13-20,22H2,1-5H3,(H,37,45)(H,40,46)/t23-,29?,31+/m0/s1
• InChIKey: KLZMSHRJVVCFKZ-VXHQAWRJSA-N
• XLogP: 4.80
• TPSA: 135.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.85
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388768) is tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is CNC(=O)Cc1cccc2c1CCCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.

What is the InChIKey of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

The InChIKey is KLZMSHRJVVCFKZ-VXHQAWRJSA-N. The full InChI is InChI=1S/C36H50N8O5/c1-23-31(40-34(46)49-35(2,3)4)36(22-48-23)14-17-42(18-15-36)27-21-38-30-32(39-27)44(29-13-6-7-19-47-29)41-33(30)43-16-9-11-25-24(20-28(45)37-5)10-8-12-26(25)43/h8,10,12,21,23,29,31H,6-7,9,11,13-20,22H2,1-5H3,(H,37,45)(H,40,46)/t23-,29?,31+/m0/s1.

What are the key properties of tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?

tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 674.85 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-3-methyl-8-[3-[5-[2-(methylamino)-2-oxoethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135388768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).