4-[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]-1-methylpiperazin-2-one

C27H36N10O2 — CID 135388197

IUPAC4-[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]-1-methylpiperazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C)C(=O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H36N10O2/c1-17-24(28)27(16-39-17)7-10-35(11-8-27)21-14-29-23-25(31-21)32-33-26(23)37-9-3-4-18-19(37)5-6-20(30-18)36-13-12-34(2)22(38)15-36/h5-6,14,17,24H,3-4,7-13,15-16,28H2,1-2H3,(H,31,32,33)/t17-,24+/m0/s1
InChIKeyJIRNBASNHGSKHW-BXKMTCNYSA-N
MW532.65 g/mol
LogP1.44
Rot. Bonds3

About 4-[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]-1-methylpiperazin-2-one

4-[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]-1-methylpiperazin-2-one (PubChem CID 135388197) has the molecular formula C27H36N10O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 4-[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]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[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]-1-methylpiperazin-2-one
PubChem CID135388197
Molecular FormulaC27H36N10O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name4-[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]-1-methylpiperazin-2-one
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C)C(=O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N
InChIInChI=1S/C27H36N10O2/c1-17-24(28)27(16-39-17)7-10-35(11-8-27)21-14-29-23-25(31-21)32-33-26(23)37-9-3-4-18-19(37)5-6-20(30-18)36-13-12-34(2)22(38)15-36/h5-6,14,17,24H,3-4,7-13,15-16,28H2,1-2H3,(H,31,32,33)/t17-,24+/m0/s1
InChIKeyJIRNBASNHGSKHW-BXKMTCNYSA-N
XLogP1.44
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[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]-1-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[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]-1-methylpiperazin-2-one?
The IUPAC name of 4-[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]-1-methylpiperazin-2-one (CID 135388197) is 4-[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]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[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]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[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]-1-methylpiperazin-2-one is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6nc(N7CCN(C)C(=O)C7)ccc65)n[nH]c4n3)CC2)[C@@H]1N.
What is the InChIKey of 4-[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]-1-methylpiperazin-2-one?
The InChIKey is JIRNBASNHGSKHW-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H36N10O2/c1-17-24(28)27(16-39-17)7-10-35(11-8-27)21-14-29-23-25(31-21)32-33-26(23)37-9-3-4-18-19(37)5-6-20(30-18)36-13-12-34(2)22(38)15-36/h5-6,14,17,24H,3-4,7-13,15-16,28H2,1-2H3,(H,31,32,33)/t17-,24+/m0/s1.
What are the key properties of 4-[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]-1-methylpiperazin-2-one?
4-[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]-1-methylpiperazin-2-one has a molecular weight of 532.65 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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]-1-methylpiperazin-2-one is sourced from PubChem (CID 135388197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).