3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione

C33H36FN7O6 — CID 163661669

IUPAC3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)Cc2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C33H36FN7O6/c1-39-17-23(22-16-35-38-31(22)33(39)45)20-12-27(46-2)24(28(13-20)47-3)18-40-8-10-41(11-9-40)30(43)14-19-4-5-21(15-25(19)34)36-26-6-7-29(42)37-32(26)44/h4-5,12-13,15-17,26,36H,6-11,14,18H2,1-3H3,(H,35,38)(H,37,42,44)
InChIKeyIUYMTWKDESUWLD-UHFFFAOYSA-N
MW645.69 g/mol
LogP2.19
Rot. Bonds9

About 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 163661669) has the molecular formula C33H36FN7O6 and a molecular weight of 645.69 g/mol. Its IUPAC name is 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID163661669
Molecular FormulaC33H36FN7O6
Molecular Weight645.69 g/mol
Exact Mass645.27
IUPAC Name3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)Cc2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C33H36FN7O6/c1-39-17-23(22-16-35-38-31(22)33(39)45)20-12-27(46-2)24(28(13-20)47-3)18-40-8-10-41(11-9-40)30(43)14-19-4-5-21(15-25(19)34)36-26-6-7-29(42)37-32(26)44/h4-5,12-13,15-17,26,36H,6-11,14,18H2,1-3H3,(H,35,38)(H,37,42,44)
InChIKeyIUYMTWKDESUWLD-UHFFFAOYSA-N
XLogP2.19
TPSA150.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.69
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione (CID 163661669) is 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)Cc2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is IUYMTWKDESUWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O6/c1-39-17-23(22-16-35-38-31(22)33(39)45)20-12-27(46-2)24(28(13-20)47-3)18-40-8-10-41(11-9-40)30(43)14-19-4-5-21(15-25(19)34)36-26-6-7-29(42)37-32(26)44/h4-5,12-13,15-17,26,36H,6-11,14,18H2,1-3H3,(H,35,38)(H,37,42,44).
What are the key properties of 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 645.69 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 163661669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).