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

C35H30N4O3 — CID 95374435

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

2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide (PubChem CID 95374435) has the molecular formula C35H30N4O3 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide
• PubChem CID: 95374435
• Molecular Formula: C35H30N4O3
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.23
• IUPAC Name: 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide
• SMILES: Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N12
• InChI: InChI=1S/C35H30N4O3/c1-22-11-5-6-14-24(22)32-31-27(25-15-7-9-17-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-18-10-8-16-26(29)33(40)36-20-19-23-12-3-2-4-13-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)/t30-,32-/m0/s1
• InChIKey: NMJMFTXVNXQPMT-CDZUIXILSA-N
• XLogP: 5.93
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide (CID 95374435) is 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide.

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

The canonical SMILES for 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide is Cc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(c3ccccc3C(=O)NCCc3ccccc3)C(=O)N12.

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

The InChIKey is NMJMFTXVNXQPMT-CDZUIXILSA-N. The full InChI is InChI=1S/C35H30N4O3/c1-22-11-5-6-14-24(22)32-31-27(25-15-7-9-17-28(25)37-31)21-30-34(41)39(35(42)38(30)32)29-18-10-8-16-26(29)33(40)36-20-19-23-12-3-2-4-13-23/h2-18,30,32,37H,19-21H2,1H3,(H,36,40)/t30-,32-/m0/s1.

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

2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide has a molecular weight of 554.65 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 95374435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).