3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid

C26H30N6O3 — CID 22430915

IUPAC3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid
SMILESCOc1ccc(-c2nc(N3CCCCCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1
InChIInChI=1S/C26H30N6O3/c1-16-20(12-13-21(33)34)17(2)32-25(27-16)22-23(18-8-10-19(35-3)11-9-18)28-26(29-24(22)30-32)31-14-6-4-5-7-15-31/h8-11H,4-7,12-15H2,1-3H3,(H,33,34)
InChIKeyMUPMIICJHIIJSZ-UHFFFAOYSA-N
MW474.57 g/mol
LogP4.36
Rot. Bonds6

About 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid

3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid (PubChem CID 22430915) has the molecular formula C26H30N6O3 and a molecular weight of 474.57 g/mol. Its IUPAC name is 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid
PubChem CID22430915
Molecular FormulaC26H30N6O3
Molecular Weight474.57 g/mol
Exact Mass474.24
IUPAC Name3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid
SMILESCOc1ccc(-c2nc(N3CCCCCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1
InChIInChI=1S/C26H30N6O3/c1-16-20(12-13-21(33)34)17(2)32-25(27-16)22-23(18-8-10-19(35-3)11-9-18)28-26(29-24(22)30-32)31-14-6-4-5-7-15-31/h8-11H,4-7,12-15H2,1-3H3,(H,33,34)
InChIKeyMUPMIICJHIIJSZ-UHFFFAOYSA-N
XLogP4.36
TPSA105.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid?
The IUPAC name of 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid (CID 22430915) is 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid.
What is the SMILES notation for 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid?
The canonical SMILES for 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid is COc1ccc(-c2nc(N3CCCCCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1.
What is the InChIKey of 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid?
The InChIKey is MUPMIICJHIIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3/c1-16-20(12-13-21(33)34)17(2)32-25(27-16)22-23(18-8-10-19(35-3)11-9-18)28-26(29-24(22)30-32)31-14-6-4-5-7-15-31/h8-11H,4-7,12-15H2,1-3H3,(H,33,34).
What are the key properties of 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid?
3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid has a molecular weight of 474.57 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(azepan-1-yl)-13-(4-methoxyphenyl)-4,6-dimethyl-3,7,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl]propanoic acid is sourced from PubChem (CID 22430915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).