2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid

C36H46N8O6 — CID 153497631

About 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid

2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid (PubChem CID 153497631) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid
• PubChem CID: 153497631
• Molecular Formula: C36H46N8O6
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.35
• IUPAC Name: 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid
• SMILES: [C-]#[N+]c1ccc2c(c1)C(CC(=O)O)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12
• InChI: InChI=1S/C36H46N8O6/c1-22-31(40-34(47)50-35(2,3)4)36(21-49-22)12-15-42(16-13-36)27-20-38-30-32(39-27)44(28-8-6-7-17-48-28)41-33(30)43-14-11-23(18-29(45)46)25-19-24(37-5)9-10-26(25)43/h9-10,19-20,22-23,28,31H,6-8,11-18,21H2,1-4H3,(H,40,47)(H,45,46)/t22-,23?,28?,31+/m0/s1
• InChIKey: ZSYSLZYBVXXWJT-KTPIYNROSA-N
• XLogP: 6.07
• TPSA: 148.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?

The IUPAC name of 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid (CID 153497631) is 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid.

What is the SMILES notation for 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?

The canonical SMILES for 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid is [C-]#[N+]c1ccc2c(c1)C(CC(=O)O)CCN2c1nn(C2CCCCO2)c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4NC(=O)OC(C)(C)C)cnc12.

What is the InChIKey of 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?

The InChIKey is ZSYSLZYBVXXWJT-KTPIYNROSA-N. The full InChI is InChI=1S/C36H46N8O6/c1-22-31(40-34(47)50-35(2,3)4)36(21-49-22)12-15-42(16-13-36)27-20-38-30-32(39-27)44(28-8-6-7-17-48-28)41-33(30)43-14-11-23(18-29(45)46)25-19-24(37-5)9-10-26(25)43/h9-10,19-20,22-23,28,31H,6-8,11-18,21H2,1-4H3,(H,40,47)(H,45,46)/t22-,23?,28?,31+/m0/s1.

What are the key properties of 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid?

2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid has a molecular weight of 686.81 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-isocyano-1-[6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-4-yl]acetic acid is sourced from PubChem (CID 153497631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).