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

C19H20N6O2 — CID 66496720

IUPAC4-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
SMILESCCc1nn2c(nnc3c(=O)n(CCCOC)cnc32)c1-c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-3-14-15(13-8-5-4-6-9-13)17-22-21-16-18(25(17)23-14)20-12-24(19(16)26)10-7-11-27-2/h4-6,8-9,12H,3,7,10-11H2,1-2H3
InChIKeyZLVGFWBUFBGCJO-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.10
Rot. Bonds6

About 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

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 (PubChem CID 66496720) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID66496720
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name4-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
SMILESCCc1nn2c(nnc3c(=O)n(CCCOC)cnc32)c1-c1ccccc1
InChIInChI=1S/C19H20N6O2/c1-3-14-15(13-8-5-4-6-9-13)17-22-21-16-18(25(17)23-14)20-12-24(19(16)26)10-7-11-27-2/h4-6,8-9,12H,3,7,10-11H2,1-2H3
InChIKeyZLVGFWBUFBGCJO-UHFFFAOYSA-N
XLogP2.10
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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-ethyl-5-phenyl-11-(pyridin-3-ylmethyl)-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496595
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
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
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
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)-3-sulfanylpropanoic acid
CID 66496679
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
4-ethyl-5-(4-fluorophenyl)-11-[(4-methylphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496907
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
11-[(4-methoxyphenyl)methyl]-4-methyl-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 66496542

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nn2c(nnc3c(=O)n(CCCOC)cnc32)c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZLVGFWBUFBGCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-3-14-15(13-8-5-4-6-9-13)17-22-21-16-18(25(17)23-14)20-12-24(19(16)26)10-7-11-27-2/h4-6,8-9,12H,3,7,10-11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 364.41 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66496720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).