ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C32H40N4O7 — CID 70881313

About ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 70881313) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 70881313
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4ccc(OC)cc4)nc(OC)n3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C32H40N4O7/c1-5-42-30(39)32-19-21(32)10-8-6-7-9-15-36(2)29(38)25-17-23(16-24(25)28(37)35-32)43-27-18-26(33-31(34-27)41-4)20-11-13-22(40-3)14-12-20/h8,10-14,18,21,23-25H,5-7,9,15-17,19H2,1-4H3,(H,35,37)/b10-8-/t21-,23-,24-,25-,32-/m1/s1
• InChIKey: ARHJHTPSXHDVIO-LGSVEIJMSA-N
• XLogP: 3.57
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 70881313) is ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCN(C)C(=O)[C@@H]1C[C@H](Oc3cc(-c4ccc(OC)cc4)nc(OC)n3)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is ARHJHTPSXHDVIO-LGSVEIJMSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-5-42-30(39)32-19-21(32)10-8-6-7-9-15-36(2)29(38)25-17-23(16-24(25)28(37)35-32)43-27-18-26(33-31(34-27)41-4)20-11-13-22(40-3)14-12-20/h8,10-14,18,21,23-25H,5-7,9,15-17,19H2,1-4H3,(H,35,37)/b10-8-/t21-,23-,24-,25-,32-/m1/s1.

What are the key properties of ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 592.69 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,4R,6S,7Z,15R,17R)-17-[2-methoxy-6-(4-methoxyphenyl)pyrimidin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 70881313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).