1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid

C33H30N4O6 — CID 73255901

About 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid

1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid (PubChem CID 73255901) has the molecular formula C33H30N4O6 and a molecular weight of 578.63 g/mol. Its IUPAC name is 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid
• PubChem CID: 73255901
• Molecular Formula: C33H30N4O6
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid
• SMILES: COc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N32)c1
• InChI: InChI=1S/C33H30N4O6/c1-43-21-8-6-7-20(17-21)29-28-24(22-9-2-4-11-25(22)34-28)18-27-31(39)37(33(42)36(27)29)26-12-5-3-10-23(26)30(38)35-15-13-19(14-16-35)32(40)41/h2-12,17,19,27,29,34H,13-16,18H2,1H3,(H,40,41)
• InChIKey: YNEKLTQTLQODKL-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 123.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid (CID 73255901) is 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid is COc1cccc(C2c3[nH]c4ccccc4c3CC3C(=O)N(c4ccccc4C(=O)N4CCC(C(=O)O)CC4)C(=O)N32)c1.

What is the InChIKey of 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid?

The InChIKey is YNEKLTQTLQODKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O6/c1-43-21-8-6-7-20(17-21)29-28-24(22-9-2-4-11-25(22)34-28)18-27-31(39)37(33(42)36(27)29)26-12-5-3-10-23(26)30(38)35-15-13-19(14-16-35)32(40)41/h2-12,17,19,27,29,34H,13-16,18H2,1H3,(H,40,41).

What are the key properties of 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid?

1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid has a molecular weight of 578.63 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73255901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).