3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H41N7O6 — CID 164844131

IUPAC3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C([2H])([2H])n1cc(-c2cc(OC)c(CN3[C@H](C)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C[C@H]3C)c(OC)c2)c2nn(C)cc2c1=O
InChIInChI=1S/C36H41N7O6/c1-20-14-41(24-8-7-22-16-43(36(47)25(22)13-24)29-9-10-32(44)37-34(29)45)15-21(2)42(20)19-27-30(48-5)11-23(12-31(27)49-6)26-17-39(3)35(46)28-18-40(4)38-33(26)28/h7-8,11-13,17-18,20-21,29H,9-10,14-16,19H2,1-6H3,(H,37,44,45)/t20-,21-,29?/m1/s1/i3D3
InChIKeyNDOBJDDICFUGCC-ISWTXVFQSA-N
MW670.79 g/mol
LogP2.82
Rot. Bonds8

About 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164844131) has the molecular formula C36H41N7O6 and a molecular weight of 670.79 g/mol. Its IUPAC name is 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID164844131
Molecular FormulaC36H41N7O6
Molecular Weight670.79 g/mol
Exact Mass670.33
IUPAC Name3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C([2H])([2H])n1cc(-c2cc(OC)c(CN3[C@H](C)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C[C@H]3C)c(OC)c2)c2nn(C)cc2c1=O
InChIInChI=1S/C36H41N7O6/c1-20-14-41(24-8-7-22-16-43(36(47)25(22)13-24)29-9-10-32(44)37-34(29)45)15-21(2)42(20)19-27-30(48-5)11-23(12-31(27)49-6)26-17-39(3)35(46)28-18-40(4)38-33(26)28/h7-8,11-13,17-18,20-21,29H,9-10,14-16,19H2,1-6H3,(H,37,44,45)/t20-,21-,29?/m1/s1/i3D3
InChIKeyNDOBJDDICFUGCC-ISWTXVFQSA-N
XLogP2.82
TPSA131.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164844131) is 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])([2H])n1cc(-c2cc(OC)c(CN3[C@H](C)CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)C[C@H]3C)c(OC)c2)c2nn(C)cc2c1=O.
What is the InChIKey of 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NDOBJDDICFUGCC-ISWTXVFQSA-N. The full InChI is InChI=1S/C36H41N7O6/c1-20-14-41(24-8-7-22-16-43(36(47)25(22)13-24)29-9-10-32(44)37-34(29)45)15-21(2)42(20)19-27-30(48-5)11-23(12-31(27)49-6)26-17-39(3)35(46)28-18-40(4)38-33(26)28/h7-8,11-13,17-18,20-21,29H,9-10,14-16,19H2,1-6H3,(H,37,44,45)/t20-,21-,29?/m1/s1/i3D3.
What are the key properties of 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 670.79 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164844131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).