[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]methanol

C24H31N7O2 — CID 135387899

IUPAC[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]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H31N7O2/c1-15-21(25)24(14-33-15)7-10-30(11-8-24)19-12-26-20-22(27-19)28-29-23(20)31-9-3-5-17-16(13-32)4-2-6-18(17)31/h2,4,6,12,15,21,32H,3,5,7-11,13-14,25H2,1H3,(H,27,28,29)/t15-,21+/m0/s1
InChIKeyLYYVONDGKXGBQD-YCRPNKLZSA-N
MW449.56 g/mol
LogP2.26
Rot. Bonds3

About [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]methanol

[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]methanol (PubChem CID 135387899) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is [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]methanol.

Molecular Properties

Compound Name[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]methanol
PubChem CID135387899
Molecular FormulaC24H31N7O2
Molecular Weight449.56 g/mol
Exact Mass449.25
IUPAC Name[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]methanol
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C24H31N7O2/c1-15-21(25)24(14-33-15)7-10-30(11-8-24)19-12-26-20-22(27-19)28-29-23(20)31-9-3-5-17-16(13-32)4-2-6-18(17)31/h2,4,6,12,15,21,32H,3,5,7-11,13-14,25H2,1H3,(H,27,28,29)/t15-,21+/m0/s1
InChIKeyLYYVONDGKXGBQD-YCRPNKLZSA-N
XLogP2.26
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [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]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]methanol?
The IUPAC name of [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]methanol (CID 135387899) is [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]methanol.
What is the SMILES notation for [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]methanol?
The canonical SMILES for [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]methanol is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of [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]methanol?
The InChIKey is LYYVONDGKXGBQD-YCRPNKLZSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-15-21(25)24(14-33-15)7-10-30(11-8-24)19-12-26-20-22(27-19)28-29-23(20)31-9-3-5-17-16(13-32)4-2-6-18(17)31/h2,4,6,12,15,21,32H,3,5,7-11,13-14,25H2,1H3,(H,27,28,29)/t15-,21+/m0/s1.
What are the key properties of [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]methanol?
[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]methanol has a molecular weight of 449.56 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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]methanol is sourced from PubChem (CID 135387899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).