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

C26H33N7O — CID 167366226

IUPAC(3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC=C(C)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O/c1-16(2)18-6-4-8-20-19(18)7-5-11-33(20)25-22-24(30-31-25)29-21(14-28-22)32-12-9-26(10-13-32)15-34-17(3)23(26)27/h4,6,8,14,17,23H,1,5,7,9-13,15,27H2,2-3H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyWQYIOGACOVONAC-GAJHUEQPSA-N
MW459.60 g/mol
LogP3.80
Rot. Bonds3

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

(3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 167366226) has the molecular formula C26H33N7O and a molecular weight of 459.60 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID167366226
Molecular FormulaC26H33N7O
Molecular Weight459.60 g/mol
Exact Mass459.27
IUPAC Name(3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESC=C(C)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O/c1-16(2)18-6-4-8-20-19(18)7-5-11-33(20)25-22-24(30-31-25)29-21(14-28-22)32-12-9-26(10-13-32)15-34-17(3)23(26)27/h4,6,8,14,17,23H,1,5,7,9-13,15,27H2,2-3H3,(H,29,30,31)/t17-,23+/m0/s1
InChIKeyWQYIOGACOVONAC-GAJHUEQPSA-N
XLogP3.80
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-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)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 167366226) is (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is C=C(C)c1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is WQYIOGACOVONAC-GAJHUEQPSA-N. The full InChI is InChI=1S/C26H33N7O/c1-16(2)18-6-4-8-20-19(18)7-5-11-33(20)25-22-24(30-31-25)29-21(14-28-22)32-12-9-26(10-13-32)15-34-17(3)23(26)27/h4,6,8,14,17,23H,1,5,7,9-13,15,27H2,2-3H3,(H,29,30,31)/t17-,23+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 459.60 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-(5-prop-1-en-2-yl-3,4-dihydro-2H-quinolin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 167366226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).