methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

C25H32N4O4 — CID 155774173

IUPACmethyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(C)nc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O4/c1-16-15-26-19(22(30)32-5)21(27-16)29-12-10-25(11-13-29)14-17-8-6-7-9-18(17)20(25)28-23(31)33-24(2,3)4/h6-9,15,20H,10-14H2,1-5H3,(H,28,31)
InChIKeyMZZKKAGDDBQVSF-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.98
Rot. Bonds3

About methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (PubChem CID 155774173) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
PubChem CID155774173
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Namemethyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(C)nc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C
InChIInChI=1S/C25H32N4O4/c1-16-15-26-19(22(30)32-5)21(27-16)29-12-10-25(11-13-29)14-17-8-6-7-9-18(17)20(25)28-23(31)33-24(2,3)4/h6-9,15,20H,10-14H2,1-5H3,(H,28,31)
InChIKeyMZZKKAGDDBQVSF-UHFFFAOYSA-N
XLogP3.98
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (CID 155774173) is methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is COC(=O)c1ncc(C)nc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The InChIKey is MZZKKAGDDBQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-16-15-26-19(22(30)32-5)21(27-16)29-12-10-25(11-13-29)14-17-8-6-7-9-18(17)20(25)28-23(31)33-24(2,3)4/h6-9,15,20H,10-14H2,1-5H3,(H,28,31).
What are the key properties of methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 155774173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).