N-butan-2-yl-4-[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]benzamide

C31H30N4O4 — CID 4838672

About N-butan-2-yl-4-[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]benzamide

N-butan-2-yl-4-[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]benzamide (PubChem CID 4838672) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-butan-2-yl-4-[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]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-[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]benzamide
• PubChem CID: 4838672
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-butan-2-yl-4-[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]benzamide
• SMILES: CCC(C)NC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4cccc(OC)c4)N3C2=O)cc1
• InChI: InChI=1S/C31H30N4O4/c1-4-18(2)32-29(36)19-12-14-21(15-13-19)34-30(37)26-17-24-23-10-5-6-11-25(23)33-27(24)28(35(26)31(34)38)20-8-7-9-22(16-20)39-3/h5-16,18,26,28,33H,4,17H2,1-3H3,(H,32,36)
• InChIKey: JVHPLFNEWFWBEH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	5.19
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': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[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]benzamide?

The IUPAC name of N-butan-2-yl-4-[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]benzamide (CID 4838672) is N-butan-2-yl-4-[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]benzamide.

What is the SMILES notation for N-butan-2-yl-4-[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]benzamide?

The canonical SMILES for N-butan-2-yl-4-[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]benzamide is CCC(C)NC(=O)c1ccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4cccc(OC)c4)N3C2=O)cc1.

What is the InChIKey of N-butan-2-yl-4-[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]benzamide?

The InChIKey is JVHPLFNEWFWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-4-18(2)32-29(36)19-12-14-21(15-13-19)34-30(37)26-17-24-23-10-5-6-11-25(23)33-27(24)28(35(26)31(34)38)20-8-7-9-22(16-20)39-3/h5-16,18,26,28,33H,4,17H2,1-3H3,(H,32,36).

What are the key properties of N-butan-2-yl-4-[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]benzamide?

N-butan-2-yl-4-[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]benzamide has a molecular weight of 522.61 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-[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]benzamide is sourced from PubChem (CID 4838672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).