ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C42H49N5O7S — CID 66870926

About ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 66870926) has the molecular formula C42H49N5O7S and a molecular weight of 767.95 g/mol. Its IUPAC name is ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• PubChem CID: 66870926
• Molecular Formula: C42H49N5O7S
• Molecular Weight: 767.95 g/mol
• Exact Mass: 767.34
• IUPAC Name: ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)C12CC1/C=C/CCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)CC1C(=O)N2
• InChI: InChI=1S/C42H49N5O7S/c1-6-53-40(49)42-22-28(42)11-9-7-8-10-18-46(23-27-12-14-29(51-4)15-13-27)41(50)47-24-31(20-36(47)38(48)45-42)54-37-21-34(39-44-35(25-55-39)26(2)3)43-33-19-30(52-5)16-17-32(33)37/h9,11-17,19,21,25-26,28,31,36H,6-8,10,18,20,22-24H2,1-5H3,(H,45,48)/b11-9+
• InChIKey: PTJQGZRSOSSKCW-PKNBQFBNSA-N
• XLogP: 7.12
• TPSA: 132.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.95
LogP ≤ 5	7.12
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 (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 66870926) is ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)C12CC1/C=C/CCCCN(Cc1ccc(OC)cc1)C(=O)N1CC(Oc3cc(-c4nc(C(C)C)cs4)nc4cc(OC)ccc34)CC1C(=O)N2.

What is the InChIKey of ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

The InChIKey is PTJQGZRSOSSKCW-PKNBQFBNSA-N. The full InChI is InChI=1S/C42H49N5O7S/c1-6-53-40(49)42-22-28(42)11-9-7-8-10-18-46(23-27-12-14-29(51-4)15-13-27)41(50)47-24-31(20-36(47)38(48)45-42)54-37-21-34(39-44-35(25-55-39)26(2)3)43-33-19-30(52-5)16-17-32(33)37/h9,11-17,19,21,25-26,28,31,36H,6-8,10,18,20,22-24H2,1-5H3,(H,45,48)/b11-9+.

What are the key properties of ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?

ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 767.95 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (7E)-13-[(4-methoxyphenyl)methyl]-17-[7-methoxy-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 66870926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).