5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H17ClN8O2 — CID 66497088

IUPAC5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CCc4cnc[nH]4)cnc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN8O2/c1-31-9-15-16(12-2-4-13(21)5-3-12)18-26-25-17-19(29(18)27-15)24-11-28(20(17)30)7-6-14-8-22-10-23-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,22,23)
InChIKeyFGSYIDPFXNRZAE-UHFFFAOYSA-N
MW436.86 g/mol
LogP2.27
Rot. Bonds6

About 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66497088) has the molecular formula C20H17ClN8O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66497088
Molecular FormulaC20H17ClN8O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(CCc4cnc[nH]4)cnc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClN8O2/c1-31-9-15-16(12-2-4-13(21)5-3-12)18-26-25-17-19(29(18)27-15)24-11-28(20(17)30)7-6-14-8-22-10-23-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,22,23)
InChIKeyFGSYIDPFXNRZAE-UHFFFAOYSA-N
XLogP2.27
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

5-(4-chlorophenyl)-11-[2-(dimethylamino)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66497213
4-[5-(4-chlorophenyl)-4-(methoxymethyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]butanoic acid
CID 66497183
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496872
5-(4-fluorophenyl)-11-(3-hydroxypropyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496789
11-[(2-chlorophenyl)methyl]-4-(methoxymethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496505
4-(methoxymethyl)-11-pentyl-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496568
11-[2-(5-fluoro-1H-indol-3-yl)ethyl]-5-(4-fluorophenyl)-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496775
5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496804
4-ethyl-11-(3-methoxypropyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496720
3-[4-ethyl-5-(4-fluorophenyl)-10-oxo-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]propanoic acid
CID 66496994
4-ethyl-5-(4-fluorophenyl)-11-pentyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496993
4-(methoxymethyl)-11-(oxolan-2-ylmethyl)-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496492

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66497088) is 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(CCc4cnc[nH]4)cnc32)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is FGSYIDPFXNRZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O2/c1-31-9-15-16(12-2-4-13(21)5-3-12)18-26-25-17-19(29(18)27-15)24-11-28(20(17)30)7-6-14-8-22-10-23-14/h2-5,8,10-11H,6-7,9H2,1H3,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 436.86 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-11-[2-(1H-imidazol-5-yl)ethyl]-4-(methoxymethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66497088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).