(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride

C26H36ClN9O2 — CID 135387885

IUPAC(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl
InChIInChI=1S/C26H35N9O2.ClH/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34;/h4-5,13,16-17,23,36H,2-3,6-12,14-15,27H2,1H3,(H,30,31,32);1H/t16-,17-,23+;/m0./s1
InChIKeyBXPRUIGYFNAHRX-YRCHVMDOSA-N
MW542.09 g/mol
LogP2.16
Rot. Bonds3

About (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride

(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride (PubChem CID 135387885) has the molecular formula C26H36ClN9O2 and a molecular weight of 542.09 g/mol. Its IUPAC name is (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride
PubChem CID135387885
Molecular FormulaC26H36ClN9O2
Molecular Weight542.09 g/mol
Exact Mass541.27
IUPAC Name(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl
InChIInChI=1S/C26H35N9O2.ClH/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34;/h4-5,13,16-17,23,36H,2-3,6-12,14-15,27H2,1H3,(H,30,31,32);1H/t16-,17-,23+;/m0./s1
InChIKeyBXPRUIGYFNAHRX-YRCHVMDOSA-N
XLogP2.16
TPSA132.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.09
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride (CID 135387885) is (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CC[C@H](O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.Cl.
What is the InChIKey of (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is BXPRUIGYFNAHRX-YRCHVMDOSA-N. The full InChI is InChI=1S/C26H35N9O2.ClH/c1-16-23(27)26(15-37-16)7-11-33(12-8-26)21-13-28-22-24(30-21)31-32-25(22)35-9-2-3-18-19(35)4-5-20(29-18)34-10-6-17(36)14-34;/h4-5,13,16-17,23,36H,2-3,6-12,14-15,27H2,1H3,(H,30,31,32);1H/t16-,17-,23+;/m0./s1.
What are the key properties of (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride?
(3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 542.09 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-7,8-dihydro-6H-1,5-naphthyridin-2-yl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 135387885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).