(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione

C32H29N3O4 — CID 164741366

IUPAC(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/COc1ccccc1[C@H]2c1ccccc1
InChIInChI=1S/C32H29N3O4/c36-27-18-20-34-30(31(27)39-22-24-12-4-1-5-13-24)32(37)33-19-10-3-11-21-38-28-17-9-8-16-26(28)29(35(34)23-33)25-14-6-2-7-15-25/h1-9,11-18,20,29H,10,19,21-23H2/b11-3+/t29-/m1/s1
InChIKeyULGBSUYTBBNXEE-PXBHBUAGSA-N
MW519.60 g/mol
LogP4.91
Rot. Bonds4

About (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione

(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione (PubChem CID 164741366) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione.

Molecular Properties

Compound Name(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
PubChem CID164741366
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/COc1ccccc1[C@H]2c1ccccc1
InChIInChI=1S/C32H29N3O4/c36-27-18-20-34-30(31(27)39-22-24-12-4-1-5-13-24)32(37)33-19-10-3-11-21-38-28-17-9-8-16-26(28)29(35(34)23-33)25-14-6-2-7-15-25/h1-9,11-18,20,29H,10,19,21-23H2/b11-3+/t29-/m1/s1
InChIKeyULGBSUYTBBNXEE-PXBHBUAGSA-N
XLogP4.91
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione?
The IUPAC name of (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione (CID 164741366) is (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione.
What is the SMILES notation for (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione?
The canonical SMILES for (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione is O=C1c2c(OCc3ccccc3)c(=O)ccn2N2CN1CC/C=C/COc1ccccc1[C@H]2c1ccccc1.
What is the InChIKey of (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione?
The InChIKey is ULGBSUYTBBNXEE-PXBHBUAGSA-N. The full InChI is InChI=1S/C32H29N3O4/c36-27-18-20-34-30(31(27)39-22-24-12-4-1-5-13-24)32(37)33-19-10-3-11-21-38-28-17-9-8-16-26(28)29(35(34)23-33)25-14-6-2-7-15-25/h1-9,11-18,20,29H,10,19,21-23H2/b11-3+/t29-/m1/s1.
What are the key properties of (2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione?
(2R,11E)-2-phenyl-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione has a molecular weight of 519.60 g/mol, XLogP of 4.91, 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-18-phenylmethoxy-9-oxa-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,11,17,20-hexaene-16,19-dione is sourced from PubChem (CID 164741366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).