(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol

C29H26N2O2 — CID 139091926

IUPAC(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol
SMILESCO.c1ccc([C@H]2N3c4ccccc4Oc4ccccc4[C@H]3N3C[C@@]23c2ccccc2)cc1
InChIInChI=1S/C28H22N2O.CH4O/c1-3-11-20(12-4-1)26-28(21-13-5-2-6-14-21)19-29(28)27-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)30(26)27;1-2/h1-18,26-27H,19H2;2H,1H3/t26-,27+,28-,29?;/m1./s1
InChIKeyVAXYGCIDNVWFAK-GPPZBOADSA-N
MW434.54 g/mol
LogP5.87
Rot. Bonds2

About (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol

(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol (PubChem CID 139091926) has the molecular formula C29H26N2O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol.

Molecular Properties

Compound Name(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol
PubChem CID139091926
Molecular FormulaC29H26N2O2
Molecular Weight434.54 g/mol
Exact Mass434.20
IUPAC Name(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol
SMILESCO.c1ccc([C@H]2N3c4ccccc4Oc4ccccc4[C@H]3N3C[C@@]23c2ccccc2)cc1
InChIInChI=1S/C28H22N2O.CH4O/c1-3-11-20(12-4-1)26-28(21-13-5-2-6-14-21)19-29(28)27-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)30(26)27;1-2/h1-18,26-27H,19H2;2H,1H3/t26-,27+,28-,29?;/m1./s1
InChIKeyVAXYGCIDNVWFAK-GPPZBOADSA-N
XLogP5.87
TPSA35.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol?
The IUPAC name of (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol (CID 139091926) is (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol.
What is the SMILES notation for (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol?
The canonical SMILES for (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol is CO.c1ccc([C@H]2N3c4ccccc4Oc4ccccc4[C@H]3N3C[C@@]23c2ccccc2)cc1.
What is the InChIKey of (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol?
The InChIKey is VAXYGCIDNVWFAK-GPPZBOADSA-N. The full InChI is InChI=1S/C28H22N2O.CH4O/c1-3-11-20(12-4-1)26-28(21-13-5-2-6-14-21)19-29(28)27-22-15-7-9-17-24(22)31-25-18-10-8-16-23(25)30(26)27;1-2/h1-18,26-27H,19H2;2H,1H3/t26-,27+,28-,29?;/m1./s1.
What are the key properties of (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol?
(2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol has a molecular weight of 434.54 g/mol, XLogP of 5.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6R)-5,6-diphenyl-14-oxa-3,7-diazapentacyclo[13.4.0.02,7.03,5.08,13]nonadeca-1(19),8,10,12,15,17-hexaene;methanol is sourced from PubChem (CID 139091926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).