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

C19H17ClN6O4 — CID 66497183

IUPAC4-[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
SMILESCOCc1nn2c(nnc3c(=O)n(CCCC(=O)O)cnc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6O4/c1-30-9-13-15(11-4-6-12(20)7-5-11)17-23-22-16-18(26(17)24-13)21-10-25(19(16)29)8-2-3-14(27)28/h4-7,10H,2-3,8-9H2,1H3,(H,27,28)
InChIKeyNDFOOLFTLLHAMK-UHFFFAOYSA-N
MW428.84 g/mol
LogP2.17
Rot. Bonds7

About 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

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 (PubChem CID 66497183) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID66497183
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Name4-[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
SMILESCOCc1nn2c(nnc3c(=O)n(CCCC(=O)O)cnc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN6O4/c1-30-9-13-15(11-4-6-12(20)7-5-11)17-23-22-16-18(26(17)24-13)21-10-25(19(16)29)8-2-3-14(27)28/h4-7,10H,2-3,8-9H2,1H3,(H,27,28)
InChIKeyNDFOOLFTLLHAMK-UHFFFAOYSA-N
XLogP2.17
TPSA124.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
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
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
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
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-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
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-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-(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)butanoic acid
CID 66496622
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCc1nn2c(nnc3c(=O)n(CCCC(=O)O)cnc32)c1-c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is NDFOOLFTLLHAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-30-9-13-15(11-4-6-12(20)7-5-11)17-23-22-16-18(26(17)24-13)21-10-25(19(16)29)8-2-3-14(27)28/h4-7,10H,2-3,8-9H2,1H3,(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 428.84 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66497183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).