11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile

C23H25N7O2 — CID 155540902

IUPAC11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
SMILESCN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21
InChIInChI=1S/C23H25N7O2/c1-28-8-4-3-5-9-32-18-11-17(10-15-6-7-21(31)29(2)22(15)18)26-20-12-19(28)27-23-16(13-24)14-25-30(20)23/h10-12,14,26H,3-9H2,1-2H3
InChIKeyPTSXSYLZIAGVNX-UHFFFAOYSA-N
MW431.50 g/mol
LogP3.25
Rot. Bonds

About 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile

11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile (PubChem CID 155540902) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile.

Molecular Properties

Compound Name11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
PubChem CID155540902
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile
SMILESCN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21
InChIInChI=1S/C23H25N7O2/c1-28-8-4-3-5-9-32-18-11-17(10-15-6-7-21(31)29(2)22(15)18)26-20-12-19(28)27-23-16(13-24)14-25-30(20)23/h10-12,14,26H,3-9H2,1-2H3
InChIKeyPTSXSYLZIAGVNX-UHFFFAOYSA-N
XLogP3.25
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The IUPAC name of 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile (CID 155540902) is 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile.
What is the SMILES notation for 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The canonical SMILES for 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile is CN1CCCCCOc2cc(cc3c2N(C)C(=O)CC3)Nc2cc1nc1c(C#N)cnn21.
What is the InChIKey of 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
The InChIKey is PTSXSYLZIAGVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-28-8-4-3-5-9-32-18-11-17(10-15-6-7-21(31)29(2)22(15)18)26-20-12-19(28)27-23-16(13-24)14-25-30(20)23/h10-12,14,26H,3-9H2,1-2H3.
What are the key properties of 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile?
11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile has a molecular weight of 431.50 g/mol, XLogP of 3.25, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,20-dimethyl-21-oxo-17-oxa-2,4,5,9,11,20-hexazapentacyclo[16.7.1.13,10.04,8.019,24]heptacosa-1(25),3(27),5,7,9,18(26),19(24)-heptaene-7-carbonitrile is sourced from PubChem (CID 155540902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).