4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

C25H25N5O2 — CID 18536050

IUPAC4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESCCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIInChI=1S/C25H25N5O2/c1-2-19-5-6-23-10-21(19)14-29-8-7-28(16-25(29)31)15-22-12-27-17-30(22)13-18-3-4-20(11-26)24(9-18)32-23/h3-6,9-10,12,17H,2,7-8,13-16H2,1H3
InChIKeyCQCNIBNGGPUKMH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.32
Rot. Bonds1

About 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile

4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (PubChem CID 18536050) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.

Molecular Properties

Compound Name4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
PubChem CID18536050
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile
SMILESCCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2
InChIInChI=1S/C25H25N5O2/c1-2-19-5-6-23-10-21(19)14-29-8-7-28(16-25(29)31)15-22-12-27-17-30(22)13-18-3-4-20(11-26)24(9-18)32-23/h3-6,9-10,12,17H,2,7-8,13-16H2,1H3
InChIKeyCQCNIBNGGPUKMH-UHFFFAOYSA-N
XLogP3.32
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The IUPAC name of 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile (CID 18536050) is 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile.
What is the SMILES notation for 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The canonical SMILES for 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is CCc1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2.
What is the InChIKey of 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
The InChIKey is CQCNIBNGGPUKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-19-5-6-23-10-21(19)14-29-8-7-28(16-25(29)31)15-22-12-27-17-30(22)13-18-3-4-20(11-26)24(9-18)32-23/h3-6,9-10,12,17H,2,7-8,13-16H2,1H3.
What are the key properties of 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile?
4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile has a molecular weight of 427.51 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-23-oxo-8-oxa-1,15,17,21-tetrazapentacyclo[19.2.2.13,7.19,13.015,19]heptacosa-3,5,7(27),9,11,13(26),16,18-octaene-10-carbonitrile is sourced from PubChem (CID 18536050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).