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

C29H31N7O6 — CID 122445444

IUPACmethyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C29H31N7O6/c1-29(2,3)42-28(40)31-14-19-12-21(15-30-13-19)22-9-10-24(37)36(33-22)16-18-7-6-8-20(11-18)26(38)32-23-17-35(4)34-25(23)27(39)41-5/h6-13,15,17H,14,16H2,1-5H3,(H,31,40)(H,32,38)
InChIKeyXSQZVSJCCBGEAW-UHFFFAOYSA-N
MW573.61 g/mol
LogP3.15
Rot. Bonds8

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

methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (PubChem CID 122445444) has the molecular formula C29H31N7O6 and a molecular weight of 573.61 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
PubChem CID122445444
Molecular FormulaC29H31N7O6
Molecular Weight573.61 g/mol
Exact Mass573.23
IUPAC Namemethyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CNC(=O)OC(C)(C)C)c3)ccc2=O)c1
InChIInChI=1S/C29H31N7O6/c1-29(2,3)42-28(40)31-14-19-12-21(15-30-13-19)22-9-10-24(37)36(33-22)16-18-7-6-8-20(11-18)26(38)32-23-17-35(4)34-25(23)27(39)41-5/h6-13,15,17H,14,16H2,1-5H3,(H,31,40)(H,32,38)
InChIKeyXSQZVSJCCBGEAW-UHFFFAOYSA-N
XLogP3.15
TPSA159.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate (CID 122445444) is methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is COC(=O)c1nn(C)cc1NC(=O)c1cccc(Cn2nc(-c3cncc(CNC(=O)OC(C)(C)C)c3)ccc2=O)c1.
What is the InChIKey of methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
The InChIKey is XSQZVSJCCBGEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O6/c1-29(2,3)42-28(40)31-14-19-12-21(15-30-13-19)22-9-10-24(37)36(33-22)16-18-7-6-8-20(11-18)26(38)32-23-17-35(4)34-25(23)27(39)41-5/h6-13,15,17H,14,16H2,1-5H3,(H,31,40)(H,32,38).
What are the key properties of methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate has a molecular weight of 573.61 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-[[3-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-6-oxopyridazin-1-yl]methyl]benzoyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 122445444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).