(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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

C25H29N9O2 — CID 135388882

IUPAC(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(-c7ncon7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H29N9O2/c1-15-21(26)25(13-35-15)7-10-33(11-8-25)19-12-27-20-23(29-19)30-31-24(20)34-9-3-5-16-17(4-2-6-18(16)34)22-28-14-36-32-22/h2,4,6,12,14-15,21H,3,5,7-11,13,26H2,1H3,(H,29,30,31)/t15-,21+/m0/s1
InChIKeyDNBHCDSHLFKDQQ-YCRPNKLZSA-N
MW487.57 g/mol
LogP2.82
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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 135388882) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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 CID135388882
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name(3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(-c7ncon7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C25H29N9O2/c1-15-21(26)25(13-35-15)7-10-33(11-8-25)19-12-27-20-23(29-19)30-31-24(20)34-9-3-5-16-17(4-2-6-18(16)34)22-28-14-36-32-22/h2,4,6,12,14-15,21H,3,5,7-11,13,26H2,1H3,(H,29,30,31)/t15-,21+/m0/s1
InChIKeyDNBHCDSHLFKDQQ-YCRPNKLZSA-N
XLogP2.82
TPSA135.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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 135388882) is (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(-c7ncon7)cccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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 DNBHCDSHLFKDQQ-YCRPNKLZSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-15-21(26)25(13-35-15)7-10-33(11-8-25)19-12-27-20-23(29-19)30-31-24(20)34-9-3-5-16-17(4-2-6-18(16)34)22-28-14-36-32-22/h2,4,6,12,14-15,21H,3,5,7-11,13,26H2,1H3,(H,29,30,31)/t15-,21+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[5-(1,2,4-oxadiazol-3-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-(1,2,4-oxadiazol-3-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 487.57 g/mol, XLogP of 2.82, 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-(1,2,4-oxadiazol-3-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 135388882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).