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

C23H25N5O4 — CID 66498888

IUPAC4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H25N5O4/c1-30-18-11-15(12-19(31-2)20(18)32-3)27-10-9-17-16(22(27)29)13-24-23-25-21(26-28(17)23)14-7-5-4-6-8-14/h9-14H,4-8H2,1-3H3
InChIKeyUJUMJAQPKHMQPU-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.50
Rot. Bonds5

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

4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66498888) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66498888
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1cc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)cc(OC)c1OC
InChIInChI=1S/C23H25N5O4/c1-30-18-11-15(12-19(31-2)20(18)32-3)27-10-9-17-16(22(27)29)13-24-23-25-21(26-28(17)23)14-7-5-4-6-8-14/h9-14H,4-8H2,1-3H3
InChIKeyUJUMJAQPKHMQPU-UHFFFAOYSA-N
XLogP3.50
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-(trifluoromethyl)-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864375
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
4-cyclohexyl-11-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504901
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
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-(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
N-(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)-2-methylpropanamide
CID 66504802
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-(methoxymethyl)-11-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66504894
methyl 4,5-dimethoxy-2-[4-(methoxymethyl)-10-oxo-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]benzoate
CID 66504848
11-(3-chloro-4-methylphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56920485
11-(4-ethoxyphenyl)-4-(methoxymethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56923252

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66498888) is 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1cc(-n2ccc3c(cnc4nc(C5CCCCC5)nn43)c2=O)cc(OC)c1OC.
What is the InChIKey of 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is UJUMJAQPKHMQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-30-18-11-15(12-19(31-2)20(18)32-3)27-10-9-17-16(22(27)29)13-24-23-25-21(26-28(17)23)14-7-5-4-6-8-14/h9-14H,4-8H2,1-3H3.
What are the key properties of 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-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 435.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-(3,4,5-trimethoxyphenyl)-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 66498888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).