methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

C24H29BrN4O4 — CID 149011664

IUPACmethyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29BrN4O4/c1-23(2,3)33-22(31)28-19-16-8-6-5-7-15(16)13-24(19)9-11-29(12-10-24)20-18(21(30)32-4)27-17(25)14-26-20/h5-8,14,19H,9-13H2,1-4H3,(H,28,31)
InChIKeyQBQQGEYEZAWLRK-UHFFFAOYSA-N
MW517.42 g/mol
LogP4.43
Rot. Bonds3

About methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate

methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (PubChem CID 149011664) has the molecular formula C24H29BrN4O4 and a molecular weight of 517.42 g/mol. Its IUPAC name is methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
PubChem CID149011664
Molecular FormulaC24H29BrN4O4
Molecular Weight517.42 g/mol
Exact Mass516.14
IUPAC Namemethyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29BrN4O4/c1-23(2,3)33-22(31)28-19-16-8-6-5-7-15(16)13-24(19)9-11-29(12-10-24)20-18(21(30)32-4)27-17(25)14-26-20/h5-8,14,19H,9-13H2,1-4H3,(H,28,31)
InChIKeyQBQQGEYEZAWLRK-UHFFFAOYSA-N
XLogP4.43
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate (CID 149011664) is methyl 6-bromo-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 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CCC2(CC1)Cc1ccccc1C2NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
The InChIKey is QBQQGEYEZAWLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN4O4/c1-23(2,3)33-22(31)28-19-16-8-6-5-7-15(16)13-24(19)9-11-29(12-10-24)20-18(21(30)32-4)27-17(25)14-26-20/h5-8,14,19H,9-13H2,1-4H3,(H,28,31).
What are the key properties of methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate?
methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate has a molecular weight of 517.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 149011664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).