3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile

C23H23N3O — CID 154718130

IUPAC3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile
SMILESCC1(CCC#N)C(=O)N(C(C)(C)C)c2cccc3c2c1nc1ccccc13
InChIInChI=1S/C23H23N3O/c1-22(2,3)26-18-12-7-10-16-15-9-5-6-11-17(15)25-20(19(16)18)23(4,21(26)27)13-8-14-24/h5-7,9-12H,8,13H2,1-4H3
InChIKeyIXIPRPSKHVFPMB-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.09
Rot. Bonds2

About 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile

3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile (PubChem CID 154718130) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile.

Molecular Properties

Compound Name3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile
PubChem CID154718130
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile
SMILESCC1(CCC#N)C(=O)N(C(C)(C)C)c2cccc3c2c1nc1ccccc13
InChIInChI=1S/C23H23N3O/c1-22(2,3)26-18-12-7-10-16-15-9-5-6-11-17(15)25-20(19(16)18)23(4,21(26)27)13-8-14-24/h5-7,9-12H,8,13H2,1-4H3
InChIKeyIXIPRPSKHVFPMB-UHFFFAOYSA-N
XLogP5.09
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile?
The IUPAC name of 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile (CID 154718130) is 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile.
What is the SMILES notation for 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile?
The canonical SMILES for 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile is CC1(CCC#N)C(=O)N(C(C)(C)C)c2cccc3c2c1nc1ccccc13.
What is the InChIKey of 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile?
The InChIKey is IXIPRPSKHVFPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O/c1-22(2,3)26-18-12-7-10-16-15-9-5-6-11-17(15)25-20(19(16)18)23(4,21(26)27)13-8-14-24/h5-7,9-12H,8,13H2,1-4H3.
What are the key properties of 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile?
3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile has a molecular weight of 357.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-tert-butyl-10-methyl-11-oxo-8,12-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,13,15-heptaen-10-yl)propanenitrile is sourced from PubChem (CID 154718130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).