methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

C29H23N3O6 — CID 51444444

About methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate

methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (PubChem CID 51444444) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• PubChem CID: 51444444
• Molecular Formula: C29H23N3O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.16
• IUPAC Name: methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1N=Cc3ccccc3[C@H]21
• InChI: InChI=1S/C29H23N3O6/c1-37-18-13-11-16(12-14-18)26(33)25-23-22(24-19-8-4-3-7-17(19)15-30-32(24)25)27(34)31(28(23)35)21-10-6-5-9-20(21)29(36)38-2/h3-15,22-25H,1-2H3/t22-,23-,24+,25+/m0/s1
• InChIKey: AANUQHGLJCTRSU-CXSMSNRLSA-N
• XLogP: 3.24
• TPSA: 105.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The IUPAC name of methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate (CID 51444444) is methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate.

What is the SMILES notation for methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The canonical SMILES for methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC)cc1)N1N=Cc3ccccc3[C@H]21.

What is the InChIKey of methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

The InChIKey is AANUQHGLJCTRSU-CXSMSNRLSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-37-18-13-11-16(12-14-18)26(33)25-23-22(24-19-8-4-3-7-17(19)15-30-32(24)25)27(34)31(28(23)35)21-10-6-5-9-20(21)29(36)38-2/h3-15,22-25H,1-2H3/t22-,23-,24+,25+/m0/s1.

What are the key properties of methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate?

methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate has a molecular weight of 509.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1S,11R,12S,16S)-11-(4-methoxybenzoyl)-13,15-dioxo-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraen-14-yl]benzoate is sourced from PubChem (CID 51444444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).