ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate

C36H47N5O6S — CID 173087674

About ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate

ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate (PubChem CID 173087674) has the molecular formula C36H47N5O6S and a molecular weight of 677.87 g/mol. Its IUPAC name is ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate
• PubChem CID: 173087674
• Molecular Formula: C36H47N5O6S
• Molecular Weight: 677.87 g/mol
• Exact Mass: 677.32
• IUPAC Name: ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)C1CCC=CCCCCN(C)C(=O)C2CC(Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CC2C(=O)N1
• InChI: InChI=1S/C36H47N5O6S/c1-6-46-35(44)28-13-11-9-7-8-10-12-16-41(4)34(43)27-18-24(17-26(27)33(42)39-28)47-32-20-30(31-21-48-36(40-31)37-22(2)3)38-29-19-23(45-5)14-15-25(29)32/h7,9,14-15,19-22,24,26-28H,6,8,10-13,16-18H2,1-5H3,(H,37,40)(H,39,42)
• InChIKey: UEOYWINEKPQNQN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.87
LogP ≤ 5	5.99
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 ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate?

The IUPAC name of ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate (CID 173087674) is ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate is CCOC(=O)C1CCC=CCCCCN(C)C(=O)C2CC(Oc3cc(-c4csc(NC(C)C)n4)nc4cc(OC)ccc34)CC2C(=O)N1.

What is the InChIKey of ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate?

The InChIKey is UEOYWINEKPQNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O6S/c1-6-46-35(44)28-13-11-9-7-8-10-12-16-41(4)34(43)27-18-24(17-26(27)33(42)39-28)47-32-20-30(31-21-48-36(40-31)37-22(2)3)38-29-19-23(45-5)14-15-25(29)32/h7,9,14-15,19-22,24,26-28H,6,8,10-13,16-18H2,1-5H3,(H,37,40)(H,39,42).

What are the key properties of ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate?

ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate has a molecular weight of 677.87 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 17-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazabicyclo[13.3.0]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 173087674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).