5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H27ClN4O — CID 124908569

About 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 124908569) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 124908569
• Molecular Formula: C25H27ClN4O
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.19
• IUPAC Name: 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: CCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C25H27ClN4O/c1-4-20-23(17-8-10-18(26)11-9-17)24-27-14-19-22(30(24)28-20)12-13-29(25(19)31)21-7-5-6-15(2)16(21)3/h8-16,21H,4-7H2,1-3H3/t15-,16+,21+/m0/s1
• InChIKey: QOGRGOCYMYDUNM-GCKMJXCFSA-N
• XLogP: 5.92
• TPSA: 52.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The IUPAC name of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 124908569) is 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[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-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The canonical SMILES for 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(ncc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1.

What is the InChIKey of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The InChIKey is QOGRGOCYMYDUNM-GCKMJXCFSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-4-20-23(17-8-10-18(26)11-9-17)24-27-14-19-22(30(24)28-20)12-13-29(25(19)31)21-7-5-6-15(2)16(21)3/h8-16,21H,4-7H2,1-3H3/t15-,16+,21+/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 434.97 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 124908569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).