methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

C30H32N6O6 — CID 122485092

IUPACmethyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CCC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C30H32N6O6/c1-30(2,3)42-26(38)12-9-19-13-22(16-31-15-19)23-10-11-25(37)36(33-23)17-20-7-6-8-21(14-20)28(39)32-24-18-35(4)34-27(24)29(40)41-5/h6-8,10-11,13-16,18H,9,12,17H2,1-5H3,(H,32,39)
InChIKeyCOMBOMMBIKZNTK-UHFFFAOYSA-N
MW572.62 g/mol
LogP3.40
Rot. Bonds9

About methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate

methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122485092) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122485092
Molecular FormulaC30H32N6O6
Molecular Weight572.62 g/mol
Exact Mass572.24
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CCC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C30H32N6O6/c1-30(2,3)42-26(38)12-9-19-13-22(16-31-15-19)23-10-11-25(37)36(33-23)17-20-7-6-8-21(14-20)28(39)32-24-18-35(4)34-27(24)29(40)41-5/h6-8,10-11,13-16,18H,9,12,17H2,1-5H3,(H,32,39)
InChIKeyCOMBOMMBIKZNTK-UHFFFAOYSA-N
XLogP3.40
TPSA147.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122485092) is methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CCC(=O)OC(C)(C)C)c3)ccc2=O)c1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is COMBOMMBIKZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-30(2,3)42-26(38)12-9-19-13-22(16-31-15-19)23-10-11-25(37)36(33-23)17-20-7-6-8-21(14-20)28(39)32-24-18-35(4)34-27(24)29(40)41-5/h6-8,10-11,13-16,18H,9,12,17H2,1-5H3,(H,32,39).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122485092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).