N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

C34H36N4O4 — CID 4869756

About N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (PubChem CID 4869756) has the molecular formula C34H36N4O4 and a molecular weight of 564.69 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

Molecular Properties

• Compound Name: N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• PubChem CID: 4869756
• Molecular Formula: C34H36N4O4
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.27
• IUPAC Name: N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• SMILES: CCCCOCCCNC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccc(C)cc4)N3C2=O)cc1
• InChI: InChI=1S/C34H36N4O4/c1-3-4-19-42-20-7-18-35-32(39)24-14-16-25(17-15-24)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)23-12-10-22(2)11-13-23/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)
• InChIKey: UXSVWBGPFFSUHP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The IUPAC name of N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (CID 4869756) is N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

What is the SMILES notation for N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The canonical SMILES for N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is CCCCOCCCNC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccc(C)cc4)N3C2=O)cc1.

What is the InChIKey of N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

The InChIKey is UXSVWBGPFFSUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4/c1-3-4-19-42-20-7-18-35-32(39)24-14-16-25(17-15-24)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)23-12-10-22(2)11-13-23/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39).

What are the key properties of N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?

N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide has a molecular weight of 564.69 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is sourced from PubChem (CID 4869756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).