3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

C38H45FN8O6 — CID 164720768

IUPAC3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C38H45FN8O6/c1-44-20-28(27-19-40-43-36(27)38(44)51)24-16-32(52-2)29(33(17-24)53-3)21-46-12-14-47(15-13-46)35(49)22-45-10-8-23(9-11-45)26-5-4-25(18-30(26)39)41-31-6-7-34(48)42-37(31)50/h4-5,16-20,23,31,41H,6-15,21-22H2,1-3H3,(H,40,43)(H,42,48,50)
InChIKeyVQOVGQROVYNBJW-UHFFFAOYSA-N
MW728.83 g/mol
LogP2.83
Rot. Bonds10

About 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 164720768) has the molecular formula C38H45FN8O6 and a molecular weight of 728.83 g/mol. Its IUPAC name is 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
PubChem CID164720768
Molecular FormulaC38H45FN8O6
Molecular Weight728.83 g/mol
Exact Mass728.34
IUPAC Name3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
InChIInChI=1S/C38H45FN8O6/c1-44-20-28(27-19-40-43-36(27)38(44)51)24-16-32(52-2)29(33(17-24)53-3)21-46-12-14-47(15-13-46)35(49)22-45-10-8-23(9-11-45)26-5-4-25(18-30(26)39)41-31-6-7-34(48)42-37(31)50/h4-5,16-20,23,31,41H,6-15,21-22H2,1-3H3,(H,40,43)(H,42,48,50)
InChIKeyVQOVGQROVYNBJW-UHFFFAOYSA-N
XLogP2.83
TPSA154.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.83
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 164720768) is 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CN2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1.
What is the InChIKey of 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
The InChIKey is VQOVGQROVYNBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O6/c1-44-20-28(27-19-40-43-36(27)38(44)51)24-16-32(52-2)29(33(17-24)53-3)21-46-12-14-47(15-13-46)35(49)22-45-10-8-23(9-11-45)26-5-4-25(18-30(26)39)41-31-6-7-34(48)42-37(31)50/h4-5,16-20,23,31,41H,6-15,21-22H2,1-3H3,(H,40,43)(H,42,48,50).
What are the key properties of 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?
3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 728.83 g/mol, XLogP of 2.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[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]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 164720768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).