N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

C29H24N4O5 — CID 3754889

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (PubChem CID 3754889) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
• PubChem CID: 3754889
• Molecular Formula: C29H24N4O5
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
• SMILES: CC12C(=O)N(c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)C(=O)N1CCc1c2[nH]c2ccccc12
• InChI: InChI=1S/C29H24N4O5/c1-29-25-19(18-6-2-4-8-21(18)31-25)12-13-32(29)28(36)33(27(29)35)22-9-5-3-7-20(22)26(34)30-15-17-10-11-23-24(14-17)38-16-37-23/h2-11,14,31H,12-13,15-16H2,1H3,(H,30,34)
• InChIKey: WYSKRRCPLHXRLY-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (CID 3754889) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is CC12C(=O)N(c3ccccc3C(=O)NCc3ccc4c(c3)OCO4)C(=O)N1CCc1c2[nH]c2ccccc12.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The InChIKey is WYSKRRCPLHXRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-29-25-19(18-6-2-4-8-21(18)31-25)12-13-32(29)28(36)33(27(29)35)22-9-5-3-7-20(22)26(34)30-15-17-10-11-23-24(14-17)38-16-37-23/h2-11,14,31H,12-13,15-16H2,1H3,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide has a molecular weight of 508.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is sourced from PubChem (CID 3754889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).