4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

C56H67ClN6O10S — CID 163667956

About 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 163667956) has the molecular formula C56H67ClN6O10S and a molecular weight of 1051.70 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• PubChem CID: 163667956
• Molecular Formula: C56H67ClN6O10S
• Molecular Weight: 1051.70 g/mol
• Exact Mass: 1050.43
• IUPAC Name: 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide
• SMILES: CCC[C@H](NC(=O)/C(C#N)=C/c1nccs1)c1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)[C@H](Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1
• InChI: InChI=1S/C56H67ClN6O10S/c1-4-5-51(62-56(66)46(39-58)38-54-59-21-35-74-54)43-10-17-49(18-11-43)73-34-33-72-32-31-71-30-29-70-28-27-69-26-25-68-24-23-67-22-20-60-55(65)44-8-6-42(7-9-44)45-12-19-53-50(37-45)52(36-40(2)63(53)41(3)64)61-48-15-13-47(57)14-16-48/h6-19,21,35,37-38,40,51-52,61H,4-5,20,22-34,36H2,1-3H3,(H,60,65)(H,62,66)/b46-38+/t40-,51-,52+/m0/s1
• InChIKey: JABPCMBVGFGSBD-IZGUDXAASA-N
• XLogP: 9.23
• TPSA: 191.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.70
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide (CID 163667956) is 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide.

What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is CCC[C@H](NC(=O)/C(C#N)=C/c1nccs1)c1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)c2ccc(-c3ccc4c(c3)[C@H](Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1.

What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

The InChIKey is JABPCMBVGFGSBD-IZGUDXAASA-N. The full InChI is InChI=1S/C56H67ClN6O10S/c1-4-5-51(62-56(66)46(39-58)38-54-59-21-35-74-54)43-10-17-49(18-11-43)73-34-33-72-32-31-71-30-29-70-28-27-69-26-25-68-24-23-67-22-20-60-55(65)44-8-6-42(7-9-44)45-12-19-53-50(37-45)52(36-40(2)63(53)41(3)64)61-48-15-13-47(57)14-16-48/h6-19,21,35,37-38,40,51-52,61H,4-5,20,22-34,36H2,1-3H3,(H,60,65)(H,62,66)/b46-38+/t40-,51-,52+/m0/s1.

What are the key properties of 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide?

4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 1051.70 g/mol, XLogP of 9.23, 32 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]-N-[2-[2-[2-[2-[2-[2-[2-[4-[(1S)-1-[[(E)-2-cyano-3-(1,3-thiazol-2-yl)prop-2-enoyl]amino]butyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 163667956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).