(9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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

C27H21ClN4O4 — CID 92727417

About (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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

(9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 92727417) has the molecular formula C27H21ClN4O4 and a molecular weight of 500.94 g/mol. Its IUPAC name is (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 Name: (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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: 92727417
• Molecular Formula: C27H21ClN4O4
• Molecular Weight: 500.94 g/mol
• Exact Mass: 500.13
• IUPAC Name: (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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
• SMILES: Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-3
• InChI: InChI=1S/C27H21ClN4O4/c1-30-24-21(26(35)31(2)27(30)36)23(14-7-10-16(28)11-8-14)32-18-6-4-3-5-17(18)29-22(25(24)32)15-9-12-19(33)20(34)13-15/h3-13,22,29,33-34H,1-2H3/t22-/m1/s1
• InChIKey: KRPILABXPVPSCD-JOCHJYFZSA-N
• XLogP: 4.27
• TPSA: 101.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.94
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 92727417) is (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 Cn1c(=O)c2c(-c3ccc(Cl)cc3)n3c(c2n(C)c1=O)[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-3.

What is the InChIKey of (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 KRPILABXPVPSCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H21ClN4O4/c1-30-24-21(26(35)31(2)27(30)36)23(14-7-10-16(28)11-8-14)32-18-6-4-3-5-17(18)29-22(25(24)32)15-9-12-19(33)20(34)13-15/h3-13,22,29,33-34H,1-2H3/t22-/m1/s1.

What are the key properties of (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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?

(9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 500.94 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-17-(4-chlorophenyl)-9-(3,4-dihydroxyphenyl)-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 92727417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).