4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

C28H30ClN3O3 — CID 56597674

IUPAC4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ncccc23)C1
InChIInChI=1S/C28H30ClN3O3/c29-20-5-3-19(4-6-20)17-32-23-18-31(15-7-21(23)22-2-1-14-30-25(22)32)24(33)16-27-8-11-28(12-9-27,13-10-27)26(34)35/h1-6,14H,7-13,15-18H2,(H,34,35)
InChIKeyLXKQVXKQMRIZEP-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.44
Rot. Bonds5

About 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 56597674) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID56597674
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC Name4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ncccc23)C1
InChIInChI=1S/C28H30ClN3O3/c29-20-5-3-19(4-6-20)17-32-23-18-31(15-7-21(23)22-2-1-14-30-25(22)32)24(33)16-27-8-11-28(12-9-27,13-10-27)26(34)35/h1-6,14H,7-13,15-18H2,(H,34,35)
InChIKeyLXKQVXKQMRIZEP-UHFFFAOYSA-N
XLogP5.44
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic 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 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 56597674) is 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(Cl)cc3)c3ncccc23)C1.
What is the InChIKey of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is LXKQVXKQMRIZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c29-20-5-3-19(4-6-20)17-32-23-18-31(15-7-21(23)22-2-1-14-30-25(22)32)24(33)16-27-8-11-28(12-9-27,13-10-27)26(34)35/h1-6,14H,7-13,15-18H2,(H,34,35).
What are the key properties of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 492.02 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 56597674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).