(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione

C33H29N3O4 — CID 164741432

IUPAC(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C1(/C=C/COc3ccccc3[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H29N3O4/c37-27-16-20-35-30(31(27)40-22-24-10-3-1-4-11-24)32(38)34-23-36(35)29(25-12-5-2-6-13-25)26-14-7-8-15-28(26)39-21-9-17-33(34)18-19-33/h1-17,20,29H,18-19,21-23H2/b17-9+/t29-/m1/s1
InChIKeyBITKYBHRAPURSR-GUIYRGGQSA-N
MW531.61 g/mol
LogP5.05
Rot. Bonds4

About (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione

(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione (PubChem CID 164741432) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione.

Molecular Properties

Compound Name(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
PubChem CID164741432
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C1(/C=C/COc3ccccc3[C@H]2c2ccccc2)CC1
InChIInChI=1S/C33H29N3O4/c37-27-16-20-35-30(31(27)40-22-24-10-3-1-4-11-24)32(38)34-23-36(35)29(25-12-5-2-6-13-25)26-14-7-8-15-28(26)39-21-9-17-33(34)18-19-33/h1-17,20,29H,18-19,21-23H2/b17-9+/t29-/m1/s1
InChIKeyBITKYBHRAPURSR-GUIYRGGQSA-N
XLogP5.05
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione?
The IUPAC name of (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione (CID 164741432) is (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione.
What is the SMILES notation for (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione?
The canonical SMILES for (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1C1(/C=C/COc3ccccc3[C@H]2c2ccccc2)CC1.
What is the InChIKey of (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione?
The InChIKey is BITKYBHRAPURSR-GUIYRGGQSA-N. The full InChI is InChI=1S/C33H29N3O4/c37-27-16-20-35-30(31(27)40-22-24-10-3-1-4-11-24)32(38)34-23-36(35)29(25-12-5-2-6-13-25)26-14-7-8-15-28(26)39-21-9-17-33(34)18-19-33/h1-17,20,29H,18-19,21-23H2/b17-9+/t29-/m1/s1.
What are the key properties of (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione?
(2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione has a molecular weight of 531.61 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,11E)-2-phenyl-17-phenylmethoxyspiro[9-oxa-1,14,21-triazatetracyclo[12.7.1.03,8.016,21]docosa-3,5,7,11,16,19-hexaene-13,1'-cyclopropane]-15,18-dione is sourced from PubChem (CID 164741432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).