methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate

C44H42N4O5 — CID 163415556

About methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate

methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate (PubChem CID 163415556) has the molecular formula C44H42N4O5 and a molecular weight of 706.84 g/mol. Its IUPAC name is methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate
• PubChem CID: 163415556
• Molecular Formula: C44H42N4O5
• Molecular Weight: 706.84 g/mol
• Exact Mass: 706.32
• IUPAC Name: methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate
• SMILES: COC(=O)CCCc1ccc(-c2cccc(NC(=O)c3cccc(CCc4cc(C)c5ncc(C(N)=O)c(Nc6cccc(OC)c6)c5c4)c3)c2)cc1
• InChI: InChI=1S/C44H42N4O5/c1-28-22-31(24-38-41(28)46-27-39(43(45)50)42(38)47-36-13-7-14-37(26-36)52-2)17-16-30-9-4-11-34(23-30)44(51)48-35-12-6-10-33(25-35)32-20-18-29(19-21-32)8-5-15-40(49)53-3/h4,6-7,9-14,18-27H,5,8,15-17H2,1-3H3,(H2,45,50)(H,46,47)(H,48,51)
• InChIKey: AEBVAXHCEDATHA-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 132.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.84
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate?

The IUPAC name of methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate (CID 163415556) is methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate.

What is the SMILES notation for methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate?

The canonical SMILES for methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate is COC(=O)CCCc1ccc(-c2cccc(NC(=O)c3cccc(CCc4cc(C)c5ncc(C(N)=O)c(Nc6cccc(OC)c6)c5c4)c3)c2)cc1.

What is the InChIKey of methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate?

The InChIKey is AEBVAXHCEDATHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N4O5/c1-28-22-31(24-38-41(28)46-27-39(43(45)50)42(38)47-36-13-7-14-37(26-36)52-2)17-16-30-9-4-11-34(23-30)44(51)48-35-12-6-10-33(25-35)32-20-18-29(19-21-32)8-5-15-40(49)53-3/h4,6-7,9-14,18-27H,5,8,15-17H2,1-3H3,(H2,45,50)(H,46,47)(H,48,51).

What are the key properties of methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate?

methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate has a molecular weight of 706.84 g/mol, XLogP of 8.59, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[3-[[3-[2-[3-carbamoyl-4-(3-methoxyanilino)-8-methylquinolin-6-yl]ethyl]benzoyl]amino]phenyl]phenyl]butanoate is sourced from PubChem (CID 163415556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).