methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C21H31N5O6 — CID 23138345

IUPACmethyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C21H31N5O6/c1-13-22-11-15-12-25(20(30)26(13)15)14-6-8-24(9-7-14)18(28)16(10-17(27)31-5)23-19(29)32-21(2,3)4/h11,14,16H,6-10,12H2,1-5H3,(H,23,29)
InChIKeyJDAUVRCDJVLQHR-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.42
Rot. Bonds5

About methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 23138345) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID23138345
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Namemethyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1
InChIInChI=1S/C21H31N5O6/c1-13-22-11-15-12-25(20(30)26(13)15)14-6-8-24(9-7-14)18(28)16(10-17(27)31-5)23-19(29)32-21(2,3)4/h11,14,16H,6-10,12H2,1-5H3,(H,23,29)
InChIKeyJDAUVRCDJVLQHR-UHFFFAOYSA-N
XLogP1.42
TPSA123.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 23138345) is methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(N2Cc3cnc(C)n3C2=O)CC1.
What is the InChIKey of methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is JDAUVRCDJVLQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-13-22-11-15-12-25(20(30)26(13)15)14-6-8-24(9-7-14)18(28)16(10-17(27)31-5)23-19(29)32-21(2,3)4/h11,14,16H,6-10,12H2,1-5H3,(H,23,29).
What are the key properties of methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 449.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 23138345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).