5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile

C23H26N4O4 — CID 162689031

IUPAC5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCCCCC#N)CCC12
InChIInChI=1S/C23H26N4O4/c1-25-19-11-10-18(31-15-7-3-6-13-24)20(16-8-4-2-5-9-16)27(19)26-14-12-17(28)22(29)21(26)23(25)30/h2,4-5,8-9,12,14,18-20,29H,3,6-7,10-11,15H2,1H3
InChIKeyCWFGRLBYAIXBDZ-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.52
Rot. Bonds6

About 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile

5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile (PubChem CID 162689031) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile.

Molecular Properties

Compound Name5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
PubChem CID162689031
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCCCCC#N)CCC12
InChIInChI=1S/C23H26N4O4/c1-25-19-11-10-18(31-15-7-3-6-13-24)20(16-8-4-2-5-9-16)27(19)26-14-12-17(28)22(29)21(26)23(25)30/h2,4-5,8-9,12,14,18-20,29H,3,6-7,10-11,15H2,1H3
InChIKeyCWFGRLBYAIXBDZ-UHFFFAOYSA-N
XLogP2.52
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile with MolForge

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Related Compounds

4-(cyclobutylmethoxy)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689105
(3R,4S,7S)-4-amino-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689083
4-(2-cyclopropylethyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688947
4-(3,3-difluoropropyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689094
4-(3,4-difluorophenyl)-11-hydroxy-8-methyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162689017
2,2,2-trifluoro-N-(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)acetamide
CID 166959932
(2S,13R)-17-hydroxy-14-methyl-2-phenyl-9-oxa-1,14,21-triazatetracyclo[11.8.0.03,8.016,21]henicosa-3,5,7,16,19-pentaene-15,18-dione
CID 168831796
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 162688946
3-(2-chlorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666509
11-hydroxy-3,4,4,8-tetramethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666510
3-(4-fluorophenyl)-11-hydroxy-3,8-dimethyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 170666468
N-[2-(1-benzhydryl-5-hydroxy-4,6-dioxo-2H-pyrido[2,1-f][1,2,4]triazin-3-yl)ethyl]methanesulfonamide
CID 70370125

Frequently Asked Questions

What is the IUPAC name of 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile?
The IUPAC name of 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile (CID 162689031) is 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile.
What is the SMILES notation for 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile?
The canonical SMILES for 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile is CN1C(=O)c2c(O)c(=O)ccn2N2C(c3ccccc3)C(OCCCCC#N)CCC12.
What is the InChIKey of 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile?
The InChIKey is CWFGRLBYAIXBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-25-19-11-10-18(31-15-7-3-6-13-24)20(16-8-4-2-5-9-16)27(19)26-14-12-17(28)22(29)21(26)23(25)30/h2,4-5,8-9,12,14,18-20,29H,3,6-7,10-11,15H2,1H3.
What are the key properties of 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile?
5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile has a molecular weight of 422.49 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11-hydroxy-8-methyl-9,12-dioxo-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-dien-4-yl)oxy]pentanenitrile is sourced from PubChem (CID 162689031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).