4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H18N6O3 — CID 66498842

IUPAC4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O3/c27-19-16-12-21-20-22-18(13-5-2-1-3-6-13)23-25(20)17(16)9-10-24(19)14-7-4-8-15(11-14)26(28)29/h4,7-13H,1-3,5-6H2
InChIKeyQTICMHKDLYHYRO-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.38
Rot. Bonds3

About 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498842) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498842
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H18N6O3/c27-19-16-12-21-20-22-18(13-5-2-1-3-6-13)23-25(20)17(16)9-10-24(19)14-7-4-8-15(11-14)26(28)29/h4,7-13H,1-3,5-6H2
InChIKeyQTICMHKDLYHYRO-UHFFFAOYSA-N
XLogP3.38
TPSA108.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,11-dicyclohexyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504525
4-cyclohexyl-11-(1-phenylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504526
4-ethylsulfanyl-11-(4-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864294
3-(4-cyclohexyl-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)propanoic acid
CID 66505712
4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504494
4-methylsulfanyl-11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66498962
11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66499017
4-methylsulfanyl-11-(2-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 38022058
5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466258
11-(3,4-dichlorophenyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864349
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(3-nitrophenyl)cycloheptane
CID 142001294

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498842) is 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is QTICMHKDLYHYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3/c27-19-16-12-21-20-22-18(13-5-2-1-3-6-13)23-25(20)17(16)9-10-24(19)14-7-4-8-15(11-14)26(28)29/h4,7-13H,1-3,5-6H2.
What are the key properties of 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 390.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-(3-nitrophenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66498842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).