tert-butyl 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]piperidine-1-carboxylate

C39H44FN7O5 — CID 66742289

IUPACtert-butyl 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]piperidine-1-carboxylate
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C39H44FN7O5/c1-38(2,3)26-17-25-21-42-47(36(50)34(25)29(40)18-26)32-10-8-9-27(28(32)22-48)30-19-31(35(49)45(7)44-30)43-33-12-11-24(20-41-33)23-13-15-46(16-14-23)37(51)52-39(4,5)6/h8-12,17-21,23,48H,13-16,22H2,1-7H3,(H,41,43)
InChIKeyPNGYXONZROSNCB-UHFFFAOYSA-N
MW709.82 g/mol
LogP6.33
Rot. Bonds6

About tert-butyl 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]piperidine-1-carboxylate

tert-butyl 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]piperidine-1-carboxylate (PubChem CID 66742289) has the molecular formula C39H44FN7O5 and a molecular weight of 709.82 g/mol. Its IUPAC name is tert-butyl 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]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]piperidine-1-carboxylate
PubChem CID66742289
Molecular FormulaC39H44FN7O5
Molecular Weight709.82 g/mol
Exact Mass709.34
IUPAC Nametert-butyl 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]piperidine-1-carboxylate
SMILESCn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O
InChIInChI=1S/C39H44FN7O5/c1-38(2,3)26-17-25-21-42-47(36(50)34(25)29(40)18-26)32-10-8-9-27(28(32)22-48)30-19-31(35(49)45(7)44-30)43-33-12-11-24(20-41-33)23-13-15-46(16-14-23)37(51)52-39(4,5)6/h8-12,17-21,23,48H,13-16,22H2,1-7H3,(H,41,43)
InChIKeyPNGYXONZROSNCB-UHFFFAOYSA-N
XLogP6.33
TPSA144.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 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]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 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]piperidine-1-carboxylate (CID 66742289) is tert-butyl 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]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 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]piperidine-1-carboxylate is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1=O.
What is the InChIKey of tert-butyl 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]piperidine-1-carboxylate?
The InChIKey is PNGYXONZROSNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN7O5/c1-38(2,3)26-17-25-21-42-47(36(50)34(25)29(40)18-26)32-10-8-9-27(28(32)22-48)30-19-31(35(49)45(7)44-30)43-33-12-11-24(20-41-33)23-13-15-46(16-14-23)37(51)52-39(4,5)6/h8-12,17-21,23,48H,13-16,22H2,1-7H3,(H,41,43).
What are the key properties of tert-butyl 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]piperidine-1-carboxylate?
tert-butyl 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]piperidine-1-carboxylate has a molecular weight of 709.82 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]piperidine-1-carboxylate is sourced from PubChem (CID 66742289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).