tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

C32H43N3O3 — CID 44524826

IUPACtert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(CCCCNC(=O)/C=C/c1ccccc1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C32H43N3O3/c1-31(2,3)38-30(37)35-22-18-32(19-23-35)24-28(26-14-8-9-15-27(26)32)34(4)21-11-10-20-33-29(36)17-16-25-12-6-5-7-13-25/h5-9,12-17,28H,10-11,18-24H2,1-4H3,(H,33,36)/b17-16+
InChIKeyRGKGGKGWUIXRDX-WUKNDPDISA-N
MW517.71 g/mol
LogP5.94
Rot. Bonds8

About tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate

tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 44524826) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID44524826
Molecular FormulaC32H43N3O3
Molecular Weight517.71 g/mol
Exact Mass517.33
IUPAC Nametert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(CCCCNC(=O)/C=C/c1ccccc1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C32H43N3O3/c1-31(2,3)38-30(37)35-22-18-32(19-23-35)24-28(26-14-8-9-15-27(26)32)34(4)21-11-10-20-33-29(36)17-16-25-12-6-5-7-13-25/h5-9,12-17,28H,10-11,18-24H2,1-4H3,(H,33,36)/b17-16+
InChIKeyRGKGGKGWUIXRDX-WUKNDPDISA-N
XLogP5.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.71
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 44524826) is tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CN(CCCCNC(=O)/C=C/c1ccccc1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.
What is the InChIKey of tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is RGKGGKGWUIXRDX-WUKNDPDISA-N. The full InChI is InChI=1S/C32H43N3O3/c1-31(2,3)38-30(37)35-22-18-32(19-23-35)24-28(26-14-8-9-15-27(26)32)34(4)21-11-10-20-33-29(36)17-16-25-12-6-5-7-13-25/h5-9,12-17,28H,10-11,18-24H2,1-4H3,(H,33,36)/b17-16+.
What are the key properties of tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 517.71 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 44524826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).