(3S,4S)-3-methyl-8-[3-[5-(oxan-4-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

C28H37N7O2 — CID 167845063

IUPAC(3S,4S)-3-methyl-8-[3-[5-(oxan-4-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(C7CCOCC7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H37N7O2/c1-18-25(29)28(17-37-18)9-12-34(13-10-28)23-16-30-24-26(31-23)32-33-27(24)35-11-3-5-21-20(4-2-6-22(21)35)19-7-14-36-15-8-19/h2,4,6,16,18-19,25H,3,5,7-15,17,29H2,1H3,(H,31,32,33)/t18-,25+/m0/s1
InChIKeyWCJNRTTWPGBBPH-AVRWGWEMSA-N
MW503.65 g/mol
LogP3.66
Rot. Bonds3

About (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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-(oxan-4-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 167845063) has the molecular formula C28H37N7O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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-(oxan-4-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 CID167845063
Molecular FormulaC28H37N7O2
Molecular Weight503.65 g/mol
Exact Mass503.30
IUPAC Name(3S,4S)-3-methyl-8-[3-[5-(oxan-4-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(C7CCOCC7)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C28H37N7O2/c1-18-25(29)28(17-37-18)9-12-34(13-10-28)23-16-30-24-26(31-23)32-33-27(24)35-11-3-5-21-20(4-2-6-22(21)35)19-7-14-36-15-8-19/h2,4,6,16,18-19,25H,3,5,7-15,17,29H2,1H3,(H,31,32,33)/t18-,25+/m0/s1
InChIKeyWCJNRTTWPGBBPH-AVRWGWEMSA-N
XLogP3.66
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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-(oxan-4-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-(oxan-4-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 167845063) is (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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-(oxan-4-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-(oxan-4-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(C7CCOCC7)cccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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 WCJNRTTWPGBBPH-AVRWGWEMSA-N. The full InChI is InChI=1S/C28H37N7O2/c1-18-25(29)28(17-37-18)9-12-34(13-10-28)23-16-30-24-26(31-23)32-33-27(24)35-11-3-5-21-20(4-2-6-22(21)35)19-7-14-36-15-8-19/h2,4,6,16,18-19,25H,3,5,7-15,17,29H2,1H3,(H,31,32,33)/t18-,25+/m0/s1.
What are the key properties of (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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-(oxan-4-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 503.65 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-8-[3-[5-(oxan-4-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 167845063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).