ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C37H44N4O7 — CID 70320058

About ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 70320058) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 70320058
• Molecular Formula: C37H44N4O7
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.32
• IUPAC Name: ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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](Oc3nc(-c4ccc(OC)cc4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C37H44N4O7/c1-6-47-36(44)37-21-24(37)11-9-7-8-10-18-41(3)35(43)29-20-26(19-28(29)33(42)40-37)48-34-27-16-17-30(46-5)22(2)31(27)38-32(39-34)23-12-14-25(45-4)15-13-23/h9,11-17,24,26,28-29H,6-8,10,18-21H2,1-5H3,(H,40,42)/b11-9-/t24-,26-,28-,29-,37-/m1/s1
• InChIKey: BBOWNYXBZYVHNL-UURWFAIBSA-N
• XLogP: 5.03
• TPSA: 129.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	5.03
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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 70320058) is ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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](Oc3nc(-c4ccc(OC)cc4)nc4c(C)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is BBOWNYXBZYVHNL-UURWFAIBSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-6-47-36(44)37-21-24(37)11-9-7-8-10-18-41(3)35(43)29-20-26(19-28(29)33(42)40-37)48-34-27-16-17-30(46-5)22(2)31(27)38-32(39-34)23-12-14-25(45-4)15-13-23/h9,11-17,24,26,28-29H,6-8,10,18-21H2,1-5H3,(H,40,42)/b11-9-/t24-,26-,28-,29-,37-/m1/s1.

What are the key properties of ethyl (1R,4R,6S,7Z,15R,17R)-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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 656.78 g/mol, XLogP of 5.03, 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-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-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 70320058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).