1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol

C33H42N8O2 — CID 167191183

IUPAC1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol
SMILESCc1nc2c(N3CCCC4=C3C=CN(C)C4O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C33H42N8O2/c1-21-29(39-17-13-33(14-18-39)20-22-8-3-4-9-23(22)28(33)34)36-30-27(35-21)31(37-41(30)26-11-5-6-19-43-26)40-15-7-10-24-25(40)12-16-38(2)32(24)42/h3-4,8-9,12,16,26,28,32,42H,5-7,10-11,13-15,17-20,34H2,1-2H3/t26?,28-,32?/m1/s1
InChIKeyMBACFKYIPOPPMA-PFWYGATOSA-N
MW582.75 g/mol
LogP4.31
Rot. Bonds3

About 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol

1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol (PubChem CID 167191183) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol.

Molecular Properties

Compound Name1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol
PubChem CID167191183
Molecular FormulaC33H42N8O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC Name1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol
SMILESCc1nc2c(N3CCCC4=C3C=CN(C)C4O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C33H42N8O2/c1-21-29(39-17-13-33(14-18-39)20-22-8-3-4-9-23(22)28(33)34)36-30-27(35-21)31(37-41(30)26-11-5-6-19-43-26)40-15-7-10-24-25(40)12-16-38(2)32(24)42/h3-4,8-9,12,16,26,28,32,42H,5-7,10-11,13-15,17-20,34H2,1-2H3/t26?,28-,32?/m1/s1
InChIKeyMBACFKYIPOPPMA-PFWYGATOSA-N
XLogP4.31
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol?
The IUPAC name of 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol (CID 167191183) is 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol.
What is the SMILES notation for 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol?
The canonical SMILES for 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol is Cc1nc2c(N3CCCC4=C3C=CN(C)C4O)nn(C3CCCCO3)c2nc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.
What is the InChIKey of 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol?
The InChIKey is MBACFKYIPOPPMA-PFWYGATOSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-21-29(39-17-13-33(14-18-39)20-22-8-3-4-9-23(22)28(33)34)36-30-27(35-21)31(37-41(30)26-11-5-6-19-43-26)40-15-7-10-24-25(40)12-16-38(2)32(24)42/h3-4,8-9,12,16,26,28,32,42H,5-7,10-11,13-15,17-20,34H2,1-2H3/t26?,28-,32?/m1/s1.
What are the key properties of 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol?
1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol has a molecular weight of 582.75 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-3-yl]-6-methyl-2,3,4,5-tetrahydro-1,6-naphthyridin-5-ol is sourced from PubChem (CID 167191183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).