9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C29H26N4O3 — CID 23614045

IUPAC9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)cc2O)c1
InChIInChI=1S/C29H26N4O3/c1-16-8-7-9-18(14-16)25-23-26(31(3)29(36)32(4)28(23)35)27-24(19-13-12-17(2)15-22(19)34)30-20-10-5-6-11-21(20)33(25)27/h5-15,24,30,34H,1-4H3
InChIKeyTUDYTGNCYQNBAC-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.53
Rot. Bonds2

About 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 23614045) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 Name9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID23614045
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)cc2O)c1
InChIInChI=1S/C29H26N4O3/c1-16-8-7-9-18(14-16)25-23-26(31(3)29(36)32(4)28(23)35)27-24(19-13-12-17(2)15-22(19)34)30-20-10-5-6-11-21(20)33(25)27/h5-15,24,30,34H,1-4H3
InChIKeyTUDYTGNCYQNBAC-UHFFFAOYSA-N
XLogP4.53
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 23614045) is 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)cc2O)c1.
What is the InChIKey of 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 TUDYTGNCYQNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-16-8-7-9-18(14-16)25-23-26(31(3)29(36)32(4)28(23)35)27-24(19-13-12-17(2)15-22(19)34)30-20-10-5-6-11-21(20)33(25)27/h5-15,24,30,34H,1-4H3.
What are the key properties of 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-1,8,12,14-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 478.55 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxy-4-methylphenyl)-12,14-dimethyl-17-(3-methylphenyl)-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 23614045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).