5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile

C26H28N4O2 — CID 159639611

IUPAC5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile
SMILESCc1ccc2c(c1)Nc1c(C#N)cnc3cc(C)c(cc13)OCCCNCCCC(=O)C2
InChIInChI=1S/C26H28N4O2/c1-17-6-7-19-13-21(31)5-3-8-28-9-4-10-32-25-14-22-24(12-18(25)2)29-16-20(15-27)26(22)30-23(19)11-17/h6-7,11-12,14,16,28,30H,3-5,8-10,13H2,1-2H3
InChIKeyHZTIOZPVKGJMMP-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.73
Rot. Bonds

About 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile

5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile (PubChem CID 159639611) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile.

Molecular Properties

Compound Name5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile
PubChem CID159639611
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile
SMILESCc1ccc2c(c1)Nc1c(C#N)cnc3cc(C)c(cc13)OCCCNCCCC(=O)C2
InChIInChI=1S/C26H28N4O2/c1-17-6-7-19-13-21(31)5-3-8-28-9-4-10-32-25-14-22-24(12-18(25)2)29-16-20(15-27)26(22)30-23(19)11-17/h6-7,11-12,14,16,28,30H,3-5,8-10,13H2,1-2H3
InChIKeyHZTIOZPVKGJMMP-UHFFFAOYSA-N
XLogP4.73
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

5-chloro-21-methoxy-11-oxo-19-oxa-2,12,15,24-tetrazatetracyclo[18.6.2.03,8.023,27]octacosa-1(26),3(8),4,6,20,22,24,27-octaene-26-carbonitrile
CID 68555719
(13Z)-5-chloro-6-fluoro-10,19-dimethyl-17-oxa-2,10,22-triazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(25),3,5,7,13,18(26),19,21,23-nonaene-24-carbonitrile
CID 70965542
18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
8-methyl-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
CID 20706175
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
CID 143660257
11,26-dimethyl-2,7-dioxa-15,22-diazatricyclo[22.4.0.08,13]octacosa-1(24),8(13),9,11,25,27-hexaene
CID 51353844
8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carbonitrile
CID 90351505
2-(2,3-dihydro-1-benzofuran-6-yl)-4-methylbenzonitrile
CID 96595651
4-tert-butyl-6-methylquinoline-3-carbonitrile
CID 105482297
ethane;7-methyl-2,3,4,5-tetrahydro-1-benzoxepine
CID 143911353
7-methyl-1,4-dihydro-3,1-benzoxazin-2-one;molecular hydrogen
CID 144928838
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CID 101424758

Frequently Asked Questions

What is the IUPAC name of 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile?
The IUPAC name of 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile (CID 159639611) is 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile.
What is the SMILES notation for 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile?
The canonical SMILES for 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile is Cc1ccc2c(c1)Nc1c(C#N)cnc3cc(C)c(cc13)OCCCNCCCC(=O)C2.
What is the InChIKey of 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile?
The InChIKey is HZTIOZPVKGJMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-6-7-19-13-21(31)5-3-8-28-9-4-10-32-25-14-22-24(12-18(25)2)29-16-20(15-27)26(22)30-23(19)11-17/h6-7,11-12,14,16,28,30H,3-5,8-10,13H2,1-2H3.
What are the key properties of 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile?
5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile has a molecular weight of 428.54 g/mol, XLogP of 4.73, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,20-dimethyl-10-oxo-18-oxa-2,14,23-triazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(26),3(8),4,6,19(27),20,22,24-octaene-25-carbonitrile is sourced from PubChem (CID 159639611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).