(3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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

C26H31N9O2 — CID 167366322

IUPAC(3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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
SMILESCc1nnc(-c2cccc3c2CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)o1
InChIInChI=1S/C26H31N9O2/c1-15-22(27)26(14-36-15)8-11-34(12-9-26)20-13-28-21-23(29-20)31-32-24(21)35-10-4-6-17-18(5-3-7-19(17)35)25-33-30-16(2)37-25/h3,5,7,13,15,22H,4,6,8-12,14,27H2,1-2H3,(H,29,31,32)/t15-,22+/m0/s1
InChIKeyMZHHTBAQQRQUTG-OYHNWAKOSA-N
MW501.60 g/mol
LogP3.13
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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 167366322) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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 CID167366322
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name(3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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
SMILESCc1nnc(-c2cccc3c2CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)o1
InChIInChI=1S/C26H31N9O2/c1-15-22(27)26(14-36-15)8-11-34(12-9-26)20-13-28-21-23(29-20)31-32-24(21)35-10-4-6-17-18(5-3-7-19(17)35)25-33-30-16(2)37-25/h3,5,7,13,15,22H,4,6,8-12,14,27H2,1-2H3,(H,29,31,32)/t15-,22+/m0/s1
InChIKeyMZHHTBAQQRQUTG-OYHNWAKOSA-N
XLogP3.13
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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 167366322) is (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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 Cc1nnc(-c2cccc3c2CCCN3c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)o1.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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 MZHHTBAQQRQUTG-OYHNWAKOSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-15-22(27)26(14-36-15)8-11-34(12-9-26)20-13-28-21-23(29-20)31-32-24(21)35-10-4-6-17-18(5-3-7-19(17)35)25-33-30-16(2)37-25/h3,5,7,13,15,22H,4,6,8-12,14,27H2,1-2H3,(H,29,31,32)/t15-,22+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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-(5-methyl-1,3,4-oxadiazol-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 501.60 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[5-(5-methyl-1,3,4-oxadiazol-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 167366322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).