tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate

C29H34N2O4 — CID 173468220

IUPACtert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]1CC(=O)N3[C@H](c4ccccc4)CO[C@@]13c1ccccc12
InChIInChI=1S/C29H34N2O4/c1-27(2,3)35-26(33)30-15-13-28(14-16-30)18-21-17-25(32)31-24(20-9-5-4-6-10-20)19-34-29(21,31)23-12-8-7-11-22(23)28/h4-12,21,24H,13-19H2,1-3H3/t21-,24-,29+/m0/s1
InChIKeyUEYZSWACNAUTPJ-RPFOIHMYSA-N
MW474.60 g/mol
LogP5.13
Rot. Bonds1

About tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate

tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate (PubChem CID 173468220) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate
PubChem CID173468220
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nametert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]1CC(=O)N3[C@H](c4ccccc4)CO[C@@]13c1ccccc12
InChIInChI=1S/C29H34N2O4/c1-27(2,3)35-26(33)30-15-13-28(14-16-30)18-21-17-25(32)31-24(20-9-5-4-6-10-20)19-34-29(21,31)23-12-8-7-11-22(23)28/h4-12,21,24H,13-19H2,1-3H3/t21-,24-,29+/m0/s1
InChIKeyUEYZSWACNAUTPJ-RPFOIHMYSA-N
XLogP5.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate (CID 173468220) is tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H]1CC(=O)N3[C@H](c4ccccc4)CO[C@@]13c1ccccc12.
What is the InChIKey of tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate?
The InChIKey is UEYZSWACNAUTPJ-RPFOIHMYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-27(2,3)35-26(33)30-15-13-28(14-16-30)18-21-17-25(32)31-24(20-9-5-4-6-10-20)19-34-29(21,31)23-12-8-7-11-22(23)28/h4-12,21,24H,13-19H2,1-3H3/t21-,24-,29+/m0/s1.
What are the key properties of tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate?
tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,10R,14R)-12-oxo-14-phenylspiro[16-oxa-13-azatetracyclo[8.6.0.01,13.02,7]hexadeca-2,4,6-triene-8,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 173468220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).