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

C34H45N3O3 — CID 44524824

IUPACtert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(C1CCC(NC(=O)/C=C/c2ccccc2)CC1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C34H45N3O3/c1-33(2,3)40-32(39)37-22-20-34(21-23-37)24-30(28-12-8-9-13-29(28)34)36(4)27-17-15-26(16-18-27)35-31(38)19-14-25-10-6-5-7-11-25/h5-14,19,26-27,30H,15-18,20-24H2,1-4H3,(H,35,38)/b19-14+
InChIKeyFQOWQNGUWRKVAS-XMHGGMMESA-N
MW543.75 g/mol
LogP6.47
Rot. Bonds5

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

tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (PubChem CID 44524824) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
PubChem CID44524824
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Nametert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
SMILESCN(C1CCC(NC(=O)/C=C/c2ccccc2)CC1)C1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21
InChIInChI=1S/C34H45N3O3/c1-33(2,3)40-32(39)37-22-20-34(21-23-37)24-30(28-12-8-9-13-29(28)34)36(4)27-17-15-26(16-18-27)35-31(38)19-14-25-10-6-5-7-11-25/h5-14,19,26-27,30H,15-18,20-24H2,1-4H3,(H,35,38)/b19-14+
InChIKeyFQOWQNGUWRKVAS-XMHGGMMESA-N
XLogP6.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]cyclohexyl]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]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate (CID 44524824) is tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]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]cyclohexyl]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]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is CN(C1CCC(NC(=O)/C=C/c2ccccc2)CC1)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]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
The InChIKey is FQOWQNGUWRKVAS-XMHGGMMESA-N. The full InChI is InChI=1S/C34H45N3O3/c1-33(2,3)40-32(39)37-22-20-34(21-23-37)24-30(28-12-8-9-13-29(28)34)36(4)27-17-15-26(16-18-27)35-31(38)19-14-25-10-6-5-7-11-25/h5-14,19,26-27,30H,15-18,20-24H2,1-4H3,(H,35,38)/b19-14+.
What are the key properties of tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate?
tert-butyl 1-[methyl-[4-[[(E)-3-phenylprop-2-enoyl]amino]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate has a molecular weight of 543.75 g/mol, XLogP of 6.47, 5 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]cyclohexyl]amino]spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 44524824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).