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

C35H43N5O6S — CID 70924372

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

ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 70924372) has the molecular formula C35H43N5O6S and a molecular weight of 661.83 g/mol. Its IUPAC name is ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 70924372
• Molecular Formula: C35H43N5O6S
• Molecular Weight: 661.83 g/mol
• Exact Mass: 661.29
• IUPAC Name: ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)C12C[C@H]1/C=C\CCCCN(C)C(=O)C1C[C@H](Oc3nc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C35H43N5O6S/c1-6-45-34(43)35-18-21(35)11-9-7-8-10-14-40(4)33(42)26-16-23(15-25(26)30(41)39-35)46-31-24-13-12-22(44-5)17-27(24)36-29(38-31)32-37-28(19-47-32)20(2)3/h9,11-13,17,19-21,23,25-26H,6-8,10,14-16,18H2,1-5H3,(H,39,41)/b11-9-/t21-,23-,25-,26?,35?/m1/s1
• InChIKey: ZCTNCVMBQITXJT-BUVUGXMXSA-N
• XLogP: 5.30
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.83
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
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 ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 70924372) is ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)C12C[C@H]1/C=C\CCCCN(C)C(=O)C1C[C@H](Oc3nc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

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

The InChIKey is ZCTNCVMBQITXJT-BUVUGXMXSA-N. The full InChI is InChI=1S/C35H43N5O6S/c1-6-45-34(43)35-18-21(35)11-9-7-8-10-14-40(4)33(42)26-16-23(15-25(26)30(41)39-35)46-31-24-13-12-22(44-5)17-27(24)36-29(38-31)32-37-28(19-47-32)20(2)3/h9,11-13,17,19-21,23,25-26H,6-8,10,14-16,18H2,1-5H3,(H,39,41)/b11-9-/t21-,23-,25-,26?,35?/m1/s1.

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

ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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 661.83 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,6S,7Z,17R)-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinazolin-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 70924372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).