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

C26H33N7O3 — CID 167366345

IUPACmethyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O3/c1-16-23(27)26(15-36-16)8-11-32(12-9-26)20-14-28-22-24(29-20)30-31-25(22)33-10-4-6-18-17(13-21(34)35-2)5-3-7-19(18)33/h3,5,7,14,16,23H,4,6,8-13,15,27H2,1-2H3,(H,29,30,31)/t16-,23+/m0/s1
InChIKeyNXURBHIQSIMFLE-QMHKHESXSA-N
MW491.60 g/mol
LogP2.49
Rot. Bonds4

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

methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate (PubChem CID 167366345) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate
PubChem CID167366345
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Namemethyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate
SMILESCOC(=O)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12
InChIInChI=1S/C26H33N7O3/c1-16-23(27)26(15-36-16)8-11-32(12-9-26)20-14-28-22-24(29-20)30-31-25(22)33-10-4-6-18-17(13-21(34)35-2)5-3-7-19(18)33/h3,5,7,14,16,23H,4,6,8-13,15,27H2,1-2H3,(H,29,30,31)/t16-,23+/m0/s1
InChIKeyNXURBHIQSIMFLE-QMHKHESXSA-N
XLogP2.49
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate?
The IUPAC name of methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate (CID 167366345) is methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate.
What is the SMILES notation for methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate?
The canonical SMILES for methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate is COC(=O)Cc1cccc2c1CCCN2c1n[nH]c2nc(N3CCC4(CC3)CO[C@@H](C)[C@H]4N)cnc12.
What is the InChIKey of methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate?
The InChIKey is NXURBHIQSIMFLE-QMHKHESXSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-16-23(27)26(15-36-16)8-11-32(12-9-26)20-14-28-22-24(29-20)30-31-25(22)33-10-4-6-18-17(13-21(34)35-2)5-3-7-19(18)33/h3,5,7,14,16,23H,4,6,8-13,15,27H2,1-2H3,(H,29,30,31)/t16-,23+/m0/s1.
What are the key properties of methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate?
methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate has a molecular weight of 491.60 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinolin-5-yl]acetate is sourced from PubChem (CID 167366345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).