methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

C54H67N5O10 — CID 90346075

About methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate

methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (PubChem CID 90346075) has the molecular formula C54H67N5O10 and a molecular weight of 946.15 g/mol. Its IUPAC name is methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• PubChem CID: 90346075
• Molecular Formula: C54H67N5O10
• Molecular Weight: 946.15 g/mol
• Exact Mass: 945.49
• IUPAC Name: methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate
• SMILES: CNc1cc(OCc2cc(COc3cc4c(cc3OC)CC(Cc3ccccc3N)CN4)cc(N(CCCC(=O)OC)CCOCCOCCOC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C54H67N5O10/c1-56-47-33-52(50(64-4)31-44(47)54(61)59-18-16-40-11-7-9-14-48(40)59)69-36-39-25-38(28-43(29-39)58(17-10-15-53(60)65-5)19-20-66-23-24-67-22-21-62-2)35-68-51-32-46-42(30-49(51)63-3)27-37(34-57-46)26-41-12-6-8-13-45(41)55/h6-9,11-14,25,28-33,37,56-57H,10,15-24,26-27,34-36,55H2,1-5H3
• InChIKey: VWDMILXWBPIXRD-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 164.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.15
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The IUPAC name of methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate (CID 90346075) is methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate.

What is the SMILES notation for methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The canonical SMILES for methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is CNc1cc(OCc2cc(COc3cc4c(cc3OC)CC(Cc3ccccc3N)CN4)cc(N(CCCC(=O)OC)CCOCCOCCOC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

The InChIKey is VWDMILXWBPIXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N5O10/c1-56-47-33-52(50(64-4)31-44(47)54(61)59-18-16-40-11-7-9-14-48(40)59)69-36-39-25-38(28-43(29-39)58(17-10-15-53(60)65-5)19-20-66-23-24-67-22-21-62-2)35-68-51-32-46-42(30-49(51)63-3)27-37(34-57-46)26-41-12-6-8-13-45(41)55/h6-9,11-14,25,28-33,37,56-57H,10,15-24,26-27,34-36,55H2,1-5H3.

What are the key properties of methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate?

methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate has a molecular weight of 946.15 g/mol, XLogP of 7.95, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[3-[(2-aminophenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]butanoate is sourced from PubChem (CID 90346075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).