17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C28H23ClN4O3 — CID 23614098

IUPAC17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(C2Nc3ccccc3-n3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1
InChIInChI=1S/C28H23ClN4O3/c1-15-8-13-18(21(34)14-15)23-26-25-22(27(35)32(3)28(36)31(25)2)24(16-9-11-17(29)12-10-16)33(26)20-7-5-4-6-19(20)30-23/h4-14,23,30,34H,1-3H3
InChIKeyDKXZUAOBCCEPFG-UHFFFAOYSA-N
MW498.97 g/mol
LogP4.88
Rot. Bonds2

About 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 23614098) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID23614098
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC Name17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1ccc(C2Nc3ccccc3-n3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1
InChIInChI=1S/C28H23ClN4O3/c1-15-8-13-18(21(34)14-15)23-26-25-22(27(35)32(3)28(36)31(25)2)24(16-9-11-17(29)12-10-16)33(26)20-7-5-4-6-19(20)30-23/h4-14,23,30,34H,1-3H3
InChIKeyDKXZUAOBCCEPFG-UHFFFAOYSA-N
XLogP4.88
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 23614098) is 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1ccc(C2Nc3ccccc3-n3c(-c4ccc(Cl)cc4)c4c(=O)n(C)c(=O)n(C)c4c32)c(O)c1.
What is the InChIKey of 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is DKXZUAOBCCEPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-15-8-13-18(21(34)14-15)23-26-25-22(27(35)32(3)28(36)31(25)2)24(16-9-11-17(29)12-10-16)33(26)20-7-5-4-6-19(20)30-23/h4-14,23,30,34H,1-3H3.
What are the key properties of 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 498.97 g/mol, XLogP of 4.88, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-chlorophenyl)-9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 23614098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).