(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile

C29H25N5O2 — CID 23646575

IUPAC(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
SMILESN#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C29H25N5O2/c30-15-23-10-9-20-13-27(23)36-25-8-4-7-22(14-25)28(21-5-2-1-3-6-21)34-12-11-26(29(34)35)32-17-24-16-31-19-33(24)18-20/h1-10,13-14,16,19,26,28,32H,11-12,17-18H2/t26-,28?/m1/s1
InChIKeyUEBNHTSMTQUOQB-HSLSYKTRSA-N
MW475.55 g/mol
LogP4.39
Rot. Bonds1

About (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile

(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile (PubChem CID 23646575) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile.

Molecular Properties

Compound Name(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
PubChem CID23646575
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile
SMILESN#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O
InChIInChI=1S/C29H25N5O2/c30-15-23-10-9-20-13-27(23)36-25-8-4-7-22(14-25)28(21-5-2-1-3-6-21)34-12-11-26(29(34)35)32-17-24-16-31-19-33(24)18-20/h1-10,13-14,16,19,26,28,32H,11-12,17-18H2/t26-,28?/m1/s1
InChIKeyUEBNHTSMTQUOQB-HSLSYKTRSA-N
XLogP4.39
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The IUPAC name of (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile (CID 23646575) is (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile.
What is the SMILES notation for (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The canonical SMILES for (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile is N#Cc1ccc2cc1Oc1cccc(c1)C(c1ccccc1)N1CC[C@@H](NCc3cncn3C2)C1=O.
What is the InChIKey of (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
The InChIKey is UEBNHTSMTQUOQB-HSLSYKTRSA-N. The full InChI is InChI=1S/C29H25N5O2/c30-15-23-10-9-20-13-27(23)36-25-8-4-7-22(14-25)28(21-5-2-1-3-6-21)34-12-11-26(29(34)35)32-17-24-16-31-19-33(24)18-20/h1-10,13-14,16,19,26,28,32H,11-12,17-18H2/t26-,28?/m1/s1.
What are the key properties of (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile?
(6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile has a molecular weight of 475.55 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-27-oxo-2-phenyl-20-oxa-3,7,11,13-tetrazapentacyclo[19.3.1.13,6.115,19.09,13]heptacosa-1(25),9,11,15(26),16,18,21,23-octaene-18-carbonitrile is sourced from PubChem (CID 23646575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).