2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C32H30N4O5 — CID 95374276

About 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 95374276) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 95374276
• Molecular Formula: C32H30N4O5
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.22
• IUPAC Name: 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NC[C@H]4CCCO4)C(=O)N23)c1
• InChI: InChI=1S/C32H30N4O5/c1-40-20-9-6-8-19(16-20)29-28-24(22-11-2-4-13-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-14-5-3-12-23(26)30(37)33-18-21-10-7-15-41-21/h2-6,8-9,11-14,16,21,27,29,34H,7,10,15,17-18H2,1H3,(H,33,37)/t21-,27+,29-/m1/s1
• InChIKey: KTUQHZGGWLWRQB-WTILKEDBSA-N
• XLogP: 4.57
• TPSA: 103.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 95374276) is 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)NC[C@H]4CCCO4)C(=O)N23)c1.

What is the InChIKey of 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

The InChIKey is KTUQHZGGWLWRQB-WTILKEDBSA-N. The full InChI is InChI=1S/C32H30N4O5/c1-40-20-9-6-8-19(16-20)29-28-24(22-11-2-4-13-25(22)34-28)17-27-31(38)36(32(39)35(27)29)26-14-5-3-12-23(26)30(37)33-18-21-10-7-15-41-21/h2-6,8-9,11-14,16,21,27,29,34H,7,10,15,17-18H2,1H3,(H,33,37)/t21-,27+,29-/m1/s1.

What are the key properties of 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?

2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 550.62 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,15S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 95374276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).