5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C24H26ClN5O — CID 124908039

IUPAC5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O/c1-4-18-21(16-8-10-17(25)11-9-16)23-27-26-22-20(30(23)28-18)12-13-29(24(22)31)19-7-5-6-14(2)15(19)3/h8-15,19H,4-7H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyJEKXOKWIBQTQDH-QMTMVMCOSA-N
MW435.96 g/mol
LogP5.32
Rot. Bonds3

About 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[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-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 124908039) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID124908039
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n([C@@H]4CCC[C@H](C)[C@H]4C)ccc32)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O/c1-4-18-21(16-8-10-17(25)11-9-16)23-27-26-22-20(30(23)28-18)12-13-29(24(22)31)19-7-5-6-14(2)15(19)3/h8-15,19H,4-7H2,1-3H3/t14-,15+,19+/m0/s1
InChIKeyJEKXOKWIBQTQDH-QMTMVMCOSA-N
XLogP5.32
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[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-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 124908039) is 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[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-2,3,7,8,11-pentazatricyclo[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-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(nnc3c(=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-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is JEKXOKWIBQTQDH-QMTMVMCOSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-4-18-21(16-8-10-17(25)11-9-16)23-27-26-22-20(30(23)28-18)12-13-29(24(22)31)19-7-5-6-14(2)15(19)3/h8-15,19H,4-7H2,1-3H3/t14-,15+,19+/m0/s1.
What are the key properties of 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[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-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 435.96 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 124908039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).