2-[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-dihydroisoquinolin-1-one

C23H27N7O2 — CID 167366236

IUPAC2-[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-dihydroisoquinolin-1-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCc6ccccc6C5=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H27N7O2/c1-14-19(24)23(13-32-14)7-10-29(11-8-23)17-12-25-18-20(26-17)27-28-21(18)30-9-6-15-4-2-3-5-16(15)22(30)31/h2-5,12,14,19H,6-11,13,24H2,1H3,(H,26,27,28)/t14-,19+/m0/s1
InChIKeyIVLILXQCBSQBMU-IFXJQAMLSA-N
MW433.52 g/mol
LogP1.89
Rot. Bonds2

About 2-[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-dihydroisoquinolin-1-one

2-[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-dihydroisoquinolin-1-one (PubChem CID 167366236) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 2-[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-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[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-dihydroisoquinolin-1-one
PubChem CID167366236
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name2-[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-dihydroisoquinolin-1-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCc6ccccc6C5=O)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C23H27N7O2/c1-14-19(24)23(13-32-14)7-10-29(11-8-23)17-12-25-18-20(26-17)27-28-21(18)30-9-6-15-4-2-3-5-16(15)22(30)31/h2-5,12,14,19H,6-11,13,24H2,1H3,(H,26,27,28)/t14-,19+/m0/s1
InChIKeyIVLILXQCBSQBMU-IFXJQAMLSA-N
XLogP1.89
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[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-dihydroisoquinolin-1-one?
The IUPAC name of 2-[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-dihydroisoquinolin-1-one (CID 167366236) is 2-[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-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[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-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[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-dihydroisoquinolin-1-one is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCc6ccccc6C5=O)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of 2-[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-dihydroisoquinolin-1-one?
The InChIKey is IVLILXQCBSQBMU-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-14-19(24)23(13-32-14)7-10-29(11-8-23)17-12-25-18-20(26-17)27-28-21(18)30-9-6-15-4-2-3-5-16(15)22(30)31/h2-5,12,14,19H,6-11,13,24H2,1H3,(H,26,27,28)/t14-,19+/m0/s1.
What are the key properties of 2-[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-dihydroisoquinolin-1-one?
2-[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-dihydroisoquinolin-1-one has a molecular weight of 433.52 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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-dihydroisoquinolin-1-one is sourced from PubChem (CID 167366236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).