2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide

C42H56N6O5 — CID 155674952

About 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide

2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide (PubChem CID 155674952) has the molecular formula C42H56N6O5 and a molecular weight of 724.95 g/mol. Its IUPAC name is 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide
• PubChem CID: 155674952
• Molecular Formula: C42H56N6O5
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.43
• IUPAC Name: 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide
• SMILES: CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(O)COCC(=O)NC3CCC(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)CC3)cc2)C[C@@H]1C
• InChI: InChI=1S/C42H56N6O5/c1-5-41(51)47-27(3)23-35(33-11-7-9-13-37(33)47)43-29-15-19-31(20-16-29)45-39(49)25-53-26-40(50)46-32-21-17-30(18-22-32)44-36-24-28(4)48(42(52)6-2)38-14-10-8-12-34(36)38/h7-16,19-20,27-28,30,32,35-36,39,43-45,49H,5-6,17-18,21-26H2,1-4H3,(H,46,50)/t27-,28-,30?,32?,35+,36+,39?/m0/s1
• InChIKey: XUCXVUJWNWNHOT-CNHBCBIFSA-N
• XLogP: 6.42
• TPSA: 135.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide?

The IUPAC name of 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide (CID 155674952) is 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide.

What is the SMILES notation for 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide?

The canonical SMILES for 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide is CCC(=O)N1c2ccccc2[C@H](Nc2ccc(NC(O)COCC(=O)NC3CCC(N[C@@H]4C[C@H](C)N(C(=O)CC)c5ccccc54)CC3)cc2)C[C@@H]1C.

What is the InChIKey of 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide?

The InChIKey is XUCXVUJWNWNHOT-CNHBCBIFSA-N. The full InChI is InChI=1S/C42H56N6O5/c1-5-41(51)47-27(3)23-35(33-11-7-9-13-37(33)47)43-29-15-19-31(20-16-29)45-39(49)25-53-26-40(50)46-32-21-17-30(18-22-32)44-36-24-28(4)48(42(52)6-2)38-14-10-8-12-34(36)38/h7-16,19-20,27-28,30,32,35-36,39,43-45,49H,5-6,17-18,21-26H2,1-4H3,(H,46,50)/t27-,28-,30?,32?,35+,36+,39?/m0/s1.

What are the key properties of 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide?

2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide has a molecular weight of 724.95 g/mol, XLogP of 6.42, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-2-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]anilino]ethoxy]-N-[4-[[(2S,4R)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 155674952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).