(3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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

C30H37N7O3S — CID 167366233

IUPAC(3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C5=CCCC=C5)c6S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C30H37N7O3S/c1-19-27(31)30(18-40-19)12-15-36(16-13-30)24-17-32-25-28(33-24)34-35-29(25)37-14-6-9-22-23(37)11-10-21(26(22)41(2,38)39)20-7-4-3-5-8-20/h4,7-8,10-11,17,19,27H,3,5-6,9,12-16,18,31H2,1-2H3,(H,33,34,35)/t19-,27+/m0/s1
InChIKeyQMRZKUQOXNAFDQ-UZTOHYMASA-N
MW575.74 g/mol
LogP3.91
Rot. Bonds4

About (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 167366233) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 CID167366233
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC Name(3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C5=CCCC=C5)c6S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C30H37N7O3S/c1-19-27(31)30(18-40-19)12-15-36(16-13-30)24-17-32-25-28(33-24)34-35-29(25)37-14-6-9-22-23(37)11-10-21(26(22)41(2,38)39)20-7-4-3-5-8-20/h4,7-8,10-11,17,19,27H,3,5-6,9,12-16,18,31H2,1-2H3,(H,33,34,35)/t19-,27+/m0/s1
InChIKeyQMRZKUQOXNAFDQ-UZTOHYMASA-N
XLogP3.91
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 167366233) is (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c5ccc(C5=CCCC=C5)c6S(C)(=O)=O)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 QMRZKUQOXNAFDQ-UZTOHYMASA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-19-27(31)30(18-40-19)12-15-36(16-13-30)24-17-32-25-28(33-24)34-35-29(25)37-14-6-9-22-23(37)11-10-21(26(22)41(2,38)39)20-7-4-3-5-8-20/h4,7-8,10-11,17,19,27H,3,5-6,9,12-16,18,31H2,1-2H3,(H,33,34,35)/t19-,27+/m0/s1.
What are the key properties of (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 575.74 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[3-(6-cyclohexa-1,5-dien-1-yl-5-methylsulfonyl-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 167366233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).