2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide

C30H28N4O4 — CID 3749392

About 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide

2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide (PubChem CID 3749392) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
• PubChem CID: 3749392
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
• SMILES: COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC(C)c2ccccc2)C(=O)C31C
• InChI: InChI=1S/C30H28N4O4/c1-18(19-9-5-4-6-10-19)31-27(35)22-11-7-8-12-25(22)34-28(36)30(2)26-21(15-16-33(30)29(34)37)23-17-20(38-3)13-14-24(23)32-26/h4-14,17-18,32H,15-16H2,1-3H3,(H,31,35)
• InChIKey: QXCOZRQGZHCEPU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide?

The IUPAC name of 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide (CID 3749392) is 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide.

What is the SMILES notation for 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide?

The canonical SMILES for 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccccc2C(=O)NC(C)c2ccccc2)C(=O)C31C.

What is the InChIKey of 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide?

The InChIKey is QXCOZRQGZHCEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-18(19-9-5-4-6-10-19)31-27(35)22-11-7-8-12-25(22)34-28(36)30(2)26-21(15-16-33(30)29(34)37)23-17-20(38-3)13-14-24(23)32-26/h4-14,17-18,32H,15-16H2,1-3H3,(H,31,35).

What are the key properties of 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide?

2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide has a molecular weight of 508.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 3749392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).