ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C36H39FN8O5 — CID 56655596

IUPACethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39FN8O5/c1-6-50-35(49)44-14-12-43(13-15-44)24-10-11-31(38-20-24)40-29-18-28(41-42(5)33(29)47)25-8-7-9-30(26(25)21-46)45-34(48)32-22(19-39-45)16-23(17-27(32)37)36(2,3)4/h7-11,16-20,46H,6,12-15,21H2,1-5H3,(H,38,40)
InChIKeyZFLSZLWQMXECIC-UHFFFAOYSA-N
MW682.76 g/mol
LogP4.49
Rot. Bonds7

About ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 56655596) has the molecular formula C36H39FN8O5 and a molecular weight of 682.76 g/mol. Its IUPAC name is ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID56655596
Molecular FormulaC36H39FN8O5
Molecular Weight682.76 g/mol
Exact Mass682.30
IUPAC Nameethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C36H39FN8O5/c1-6-50-35(49)44-14-12-43(13-15-44)24-10-11-31(38-20-24)40-29-18-28(41-42(5)33(29)47)25-8-7-9-30(26(25)21-46)45-34(48)32-22(19-39-45)16-23(17-27(32)37)36(2,3)4/h7-11,16-20,46H,6,12-15,21H2,1-5H3,(H,38,40)
InChIKeyZFLSZLWQMXECIC-UHFFFAOYSA-N
XLogP4.49
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.76
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 56655596) is ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(Nc3cc(-c4cccc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4CO)nn(C)c3=O)nc2)CC1.
What is the InChIKey of ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZFLSZLWQMXECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN8O5/c1-6-50-35(49)44-14-12-43(13-15-44)24-10-11-31(38-20-24)40-29-18-28(41-42(5)33(29)47)25-8-7-9-30(26(25)21-46)45-34(48)32-22(19-39-45)16-23(17-27(32)37)36(2,3)4/h7-11,16-20,46H,6,12-15,21H2,1-5H3,(H,38,40).
What are the key properties of ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 682.76 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[[6-[3-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-2-(hydroxymethyl)phenyl]-2-methyl-3-oxopyridazin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 56655596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).