(7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide

C29H33N5O6 — CID 173095942

About (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide

(7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide (PubChem CID 173095942) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide.

Molecular Properties

• Compound Name: (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide
• PubChem CID: 173095942
• Molecular Formula: C29H33N5O6
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.24
• IUPAC Name: (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide
• SMILES: COc1cc(OC2CC3C(=O)NC4(C=O)CC4/C=C/CCCCN(C(N)=O)C(=O)C3C2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C29H33N5O6/c1-39-23-15-24(32-25(31-23)18-9-5-4-6-10-18)40-20-13-21-22(14-20)27(37)34(28(30)38)12-8-3-2-7-11-19-16-29(19,17-35)33-26(21)36/h4-7,9-11,15,17,19-22H,2-3,8,12-14,16H2,1H3,(H2,30,38)(H,33,36)/b11-7+
• InChIKey: VCKXBEOHDIZRAV-YRNVUSSQSA-N
• XLogP: 2.65
• TPSA: 153.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide?

The IUPAC name of (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide (CID 173095942) is (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide.

What is the SMILES notation for (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide?

The canonical SMILES for (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide is COc1cc(OC2CC3C(=O)NC4(C=O)CC4/C=C/CCCCN(C(N)=O)C(=O)C3C2)nc(-c2ccccc2)n1.

What is the InChIKey of (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide?

The InChIKey is VCKXBEOHDIZRAV-YRNVUSSQSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-39-23-15-24(32-25(31-23)18-9-5-4-6-10-18)40-20-13-21-22(14-20)27(37)34(28(30)38)12-8-3-2-7-11-19-16-29(19,17-35)33-26(21)36/h4-7,9-11,15,17,19-22H,2-3,8,12-14,16H2,1H3,(H2,30,38)(H,33,36)/b11-7+.

What are the key properties of (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide?

(7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-4-formyl-17-(6-methoxy-2-phenylpyrimidin-4-yl)oxy-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-13-carboxamide is sourced from PubChem (CID 173095942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).