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

C28H36N8O2 — CID 146641639

IUPAC(4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c([C@@H]7CC(=O)N(C)C7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H36N8O2/c1-17-25(29)28(16-38-17)8-11-35(12-9-28)22-14-30-24-26(31-22)32-33-27(24)36-10-4-6-20-19(5-3-7-21(20)36)18-13-23(37)34(2)15-18/h3,5,7,14,17-18,25H,4,6,8-13,15-16,29H2,1-2H3,(H,31,32,33)/t17-,18+,25+/m0/s1
InChIKeyCGUJPRJITSESNU-YYULODDRSA-N
MW516.65 g/mol
LogP2.72
Rot. Bonds3

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

(4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one (PubChem CID 146641639) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one
PubChem CID146641639
Molecular FormulaC28H36N8O2
Molecular Weight516.65 g/mol
Exact Mass516.30
IUPAC Name(4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c([C@@H]7CC(=O)N(C)C7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H36N8O2/c1-17-25(29)28(16-38-17)8-11-35(12-9-28)22-14-30-24-26(31-22)32-33-27(24)36-10-4-6-20-19(5-3-7-21(20)36)18-13-23(37)34(2)15-18/h3,5,7,14,17-18,25H,4,6,8-13,15-16,29H2,1-2H3,(H,31,32,33)/t17-,18+,25+/m0/s1
InChIKeyCGUJPRJITSESNU-YYULODDRSA-N
XLogP2.72
TPSA116.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one (CID 146641639) is (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c([C@@H]7CC(=O)N(C)C7)cccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one?
The InChIKey is CGUJPRJITSESNU-YYULODDRSA-N. The full InChI is InChI=1S/C28H36N8O2/c1-17-25(29)28(16-38-17)8-11-35(12-9-28)22-14-30-24-26(31-22)32-33-27(24)36-10-4-6-20-19(5-3-7-21(20)36)18-13-23(37)34(2)15-18/h3,5,7,14,17-18,25H,4,6,8-13,15-16,29H2,1-2H3,(H,31,32,33)/t17-,18+,25+/m0/s1.
What are the key properties of (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one?
(4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one has a molecular weight of 516.65 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 146641639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).