3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione

C38H45FN8O5 — CID 160652337

IUPAC3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(C(=O)CN2CCC(c3ccc(N(C)C4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C38H45FN8O5/c1-43-21-29(28-20-40-42-36(28)38(43)51)26-18-31(39)30(33(19-26)52-3)22-46-14-16-47(17-15-46)35(49)23-45-12-10-25(11-13-45)24-4-6-27(7-5-24)44(2)32-8-9-34(48)41-37(32)50/h4-7,18-21,25,32H,8-17,22-23H2,1-3H3,(H,40,42)(H,41,48,50)
InChIKeyRKOYADFGAYSRDW-UHFFFAOYSA-N
MW712.83 g/mol
LogP2.84
Rot. Bonds9

About 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione (PubChem CID 160652337) has the molecular formula C38H45FN8O5 and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
PubChem CID160652337
Molecular FormulaC38H45FN8O5
Molecular Weight712.83 g/mol
Exact Mass712.35
IUPAC Name3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(C(=O)CN2CCC(c3ccc(N(C)C4CCC(=O)NC4=O)cc3)CC2)CC1
InChIInChI=1S/C38H45FN8O5/c1-43-21-29(28-20-40-42-36(28)38(43)51)26-18-31(39)30(33(19-26)52-3)22-46-14-16-47(17-15-46)35(49)23-45-12-10-25(11-13-45)24-4-6-27(7-5-24)44(2)32-8-9-34(48)41-37(32)50/h4-7,18-21,25,32H,8-17,22-23H2,1-3H3,(H,40,42)(H,41,48,50)
InChIKeyRKOYADFGAYSRDW-UHFFFAOYSA-N
XLogP2.84
TPSA136.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.83
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione (CID 160652337) is 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(F)c1CN1CCN(C(=O)CN2CCC(c3ccc(N(C)C4CCC(=O)NC4=O)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
The InChIKey is RKOYADFGAYSRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O5/c1-43-21-29(28-20-40-42-36(28)38(43)51)26-18-31(39)30(33(19-26)52-3)22-46-14-16-47(17-15-46)35(49)23-45-12-10-25(11-13-45)24-4-6-27(7-5-24)44(2)32-8-9-34(48)41-37(32)50/h4-7,18-21,25,32H,8-17,22-23H2,1-3H3,(H,40,42)(H,41,48,50).
What are the key properties of 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione?
3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione has a molecular weight of 712.83 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[2-[4-[[2-fluoro-6-methoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]-N-methylanilino]piperidine-2,6-dione is sourced from PubChem (CID 160652337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).