4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C49H65ClN4O9 — CID 158040109

IUPAC4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCC(N)c1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1
InChIInChI=1S/C49H65ClN4O9/c1-4-5-46(51)39-10-17-44(18-11-39)63-33-32-62-31-30-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-52-49(56)40-8-6-38(7-9-40)41-12-19-48-45(35-41)47(34-36(2)54(48)37(3)55)53-43-15-13-42(50)14-16-43/h6-19,35-36,46-47,53H,4-5,20-34,51H2,1-3H3,(H,52,56)/t36-,46?,47?/m0/s1
InChIKeyKURHIQLQFIJZPK-WFJWWKKJSA-N
MW889.53 g/mol
LogP8.01
Rot. Bonds29

About 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 158040109) has the molecular formula C49H65ClN4O9 and a molecular weight of 889.53 g/mol. Its IUPAC name is 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID158040109
Molecular FormulaC49H65ClN4O9
Molecular Weight889.53 g/mol
Exact Mass888.44
IUPAC Name4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCCCC(N)c1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1
InChIInChI=1S/C49H65ClN4O9/c1-4-5-46(51)39-10-17-44(18-11-39)63-33-32-62-31-30-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-52-49(56)40-8-6-38(7-9-40)41-12-19-48-45(35-41)47(34-36(2)54(48)37(3)55)53-43-15-13-42(50)14-16-43/h6-19,35-36,46-47,53H,4-5,20-34,51H2,1-3H3,(H,52,56)/t36-,46?,47?/m0/s1
InChIKeyKURHIQLQFIJZPK-WFJWWKKJSA-N
XLogP8.01
TPSA152.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.53
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 158040109) is 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is CCCC(N)c1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)C(Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1.
What is the InChIKey of 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is KURHIQLQFIJZPK-WFJWWKKJSA-N. The full InChI is InChI=1S/C49H65ClN4O9/c1-4-5-46(51)39-10-17-44(18-11-39)63-33-32-62-31-30-61-29-28-60-27-26-59-25-24-58-23-22-57-21-20-52-49(56)40-8-6-38(7-9-40)41-12-19-48-45(35-41)47(34-36(2)54(48)37(3)55)53-43-15-13-42(50)14-16-43/h6-19,35-36,46-47,53H,4-5,20-34,51H2,1-3H3,(H,52,56)/t36-,46?,47?/m0/s1.
What are the key properties of 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?
4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 889.53 g/mol, XLogP of 8.01, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-(1-aminobutyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 158040109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).