(3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C25H29FN8O — CID 167366313

About (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366313) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

• Compound Name: (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• PubChem CID: 167366313
• Molecular Formula: C25H29FN8O
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.24
• IUPAC Name: (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
• SMILES: [C-]#[N+]c1ccc2c(c1F)[C@@H](C)CCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
• InChI: InChI=1S/C25H29FN8O/c1-14-6-9-34(17-5-4-16(28-3)20(26)19(14)17)24-21-23(31-32-24)30-18(12-29-21)33-10-7-25(8-11-33)13-35-15(2)22(25)27/h4-5,12,14-15,22H,6-11,13,27H2,1-2H3,(H,30,31,32)/t14-,15-,22+/m0/s1
• InChIKey: VJTNMDJBXONJEU-AYSMAOOMSA-N
• XLogP: 4.02
• TPSA: 100.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The IUPAC name of (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366313) is (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

What is the SMILES notation for (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The canonical SMILES for (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is [C-]#[N+]c1ccc2c(c1F)[C@@H](C)CCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.

What is the InChIKey of (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

The InChIKey is VJTNMDJBXONJEU-AYSMAOOMSA-N. The full InChI is InChI=1S/C25H29FN8O/c1-14-6-9-34(17-5-4-16(28-3)20(26)19(14)17)24-21-23(31-32-24)30-18(12-29-21)33-10-7-25(8-11-33)13-35-15(2)22(25)27/h4-5,12,14-15,22H,6-11,13,27H2,1-2H3,(H,30,31,32)/t14-,15-,22+/m0/s1.

What are the key properties of (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?

(3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 476.56 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-8-[3-[(4S)-5-fluoro-6-isocyano-4-methyl-3,4-dihydro-2H-quinolin-1-yl]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).