methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate

C35H36FN5O5 — CID 59473826

IUPACmethyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H36FN5O5/c1-34(2,3)23-13-20-16-38-41(32(44)30(20)26(36)15-23)28-10-8-9-24(25(28)19-42)21-14-27(31(43)40(6)18-21)39-29-12-11-22(17-37-29)35(4,5)33(45)46-7/h8-18,42H,19H2,1-7H3,(H,37,39)
InChIKeyCDBFTVNMKLBWDS-UHFFFAOYSA-N
MW625.70 g/mol
LogP5.27
Rot. Bonds7

About methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate

methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate (PubChem CID 59473826) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate
PubChem CID59473826
Molecular FormulaC35H36FN5O5
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC Namemethyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H36FN5O5/c1-34(2,3)23-13-20-16-38-41(32(44)30(20)26(36)15-23)28-10-8-9-24(25(28)19-42)21-14-27(31(43)40(6)18-21)39-29-12-11-22(17-37-29)35(4,5)33(45)46-7/h8-18,42H,19H2,1-7H3,(H,37,39)
InChIKeyCDBFTVNMKLBWDS-UHFFFAOYSA-N
XLogP5.27
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate 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 methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate (CID 59473826) is methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(Nc2cc(-c3cccc(-n4ncc5cc(C(C)(C)C)cc(F)c5c4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate?
The InChIKey is CDBFTVNMKLBWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-34(2,3)23-13-20-16-38-41(32(44)30(20)26(36)15-23)28-10-8-9-24(25(28)19-42)21-14-27(31(43)40(6)18-21)39-29-12-11-22(17-37-29)35(4,5)33(45)46-7/h8-18,42H,19H2,1-7H3,(H,37,39).
What are the key properties of methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate?
methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate has a molecular weight of 625.70 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[5-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 59473826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).