(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

C37H44N6O8S — CID 173296849

About (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide

(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (PubChem CID 173296849) has the molecular formula C37H44N6O8S and a molecular weight of 732.86 g/mol. Its IUPAC name is (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• PubChem CID: 173296849
• Molecular Formula: C37H44N6O8S
• Molecular Weight: 732.86 g/mol
• Exact Mass: 732.29
• IUPAC Name: (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide
• SMILES: COc1ccc(-c2nc(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)N4C3)c3ccc(OC)c(C)c3n2)cc1
• InChI: InChI=1S/C37H44N6O8S/c1-22-30(50-4)17-16-28-31(22)38-32(23-10-12-25(49-3)13-11-23)39-34(28)51-26-19-29-33(44)40-37(35(45)41-52(47,48)27-14-15-27)20-24(37)9-7-5-6-8-18-42(2)36(46)43(29)21-26/h7,9-13,16-17,24,26-27,29H,5-6,8,14-15,18-21H2,1-4H3,(H,40,44)(H,41,45)/b9-7-/t24-,26+,29?,37+/m0/s1
• InChIKey: HGKVVKHCRLWEFA-LUXSDSLZSA-N
• XLogP: 3.72
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.86
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The IUPAC name of (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide (CID 173296849) is (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide.

What is the SMILES notation for (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The canonical SMILES for (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is COc1ccc(-c2nc(O[C@@H]3CC4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCN(C)C(=O)N4C3)c3ccc(OC)c(C)c3n2)cc1.

What is the InChIKey of (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

The InChIKey is HGKVVKHCRLWEFA-LUXSDSLZSA-N. The full InChI is InChI=1S/C37H44N6O8S/c1-22-30(50-4)17-16-28-31(22)38-32(23-10-12-25(49-3)13-11-23)39-34(28)51-26-19-29-33(44)40-37(35(45)41-52(47,48)27-14-15-27)20-24(37)9-7-5-6-8-18-42(2)36(46)43(29)21-26/h7,9-13,16-17,24,26-27,29H,5-6,8,14-15,18-21H2,1-4H3,(H,40,44)(H,41,45)/b9-7-/t24-,26+,29?,37+/m0/s1.

What are the key properties of (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide?

(4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide has a molecular weight of 732.86 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R,7Z,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-2-(4-methoxyphenyl)-8-methylquinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxamide is sourced from PubChem (CID 173296849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).