tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate

C36H43FN6O4 — CID 90102361

IUPACtert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H43FN6O4/c1-23-17-40(28(20-42(23)34(46)47-35(2,3)4)19-41-18-25-9-7-8-10-29(25)33(41)45)21-31(44)43-22-36(5,6)32-30(43)16-27(38-39-32)15-24-11-13-26(37)14-12-24/h7-14,16,23,28H,15,17-22H2,1-6H3/t23-,28+/m1/s1
InChIKeyXQAOSVRDMICNGV-LXFBAYGMSA-N
MW642.78 g/mol
LogP4.80
Rot. Bonds6

About tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 90102361) has the molecular formula C36H43FN6O4 and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID90102361
Molecular FormulaC36H43FN6O4
Molecular Weight642.78 g/mol
Exact Mass642.33
IUPAC Nametert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H43FN6O4/c1-23-17-40(28(20-42(23)34(46)47-35(2,3)4)19-41-18-25-9-7-8-10-29(25)33(41)45)21-31(44)43-22-36(5,6)32-30(43)16-27(38-39-32)15-24-11-13-26(37)14-12-24/h7-14,16,23,28H,15,17-22H2,1-6H3/t23-,28+/m1/s1
InChIKeyXQAOSVRDMICNGV-LXFBAYGMSA-N
XLogP4.80
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.78
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate (CID 90102361) is tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is XQAOSVRDMICNGV-LXFBAYGMSA-N. The full InChI is InChI=1S/C36H43FN6O4/c1-23-17-40(28(20-42(23)34(46)47-35(2,3)4)19-41-18-25-9-7-8-10-29(25)33(41)45)21-31(44)43-22-36(5,6)32-30(43)16-27(38-39-32)15-24-11-13-26(37)14-12-24/h7-14,16,23,28H,15,17-22H2,1-6H3/t23-,28+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90102361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).