9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide

C48H52ClF4N7O6 — CID 162478027

About 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide

9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (PubChem CID 162478027) has the molecular formula C48H52ClF4N7O6 and a molecular weight of 934.43 g/mol. Its IUPAC name is 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide.

Molecular Properties

• Compound Name: 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• PubChem CID: 162478027
• Molecular Formula: C48H52ClF4N7O6
• Molecular Weight: 934.43 g/mol
• Exact Mass: 933.36
• IUPAC Name: 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• SMILES: O=C(CCN1CCOCC1)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(CCCNC(=O)c4ccc5c(Cl)c6c(nc5c4)CCCC6)Cc4ccc(F)c(C(F)(F)F)c4)CC3)cnc2c1
• InChI: InChI=1S/C48H52ClF4N7O6/c49-43-34-5-1-2-6-39(34)57-41-26-31(8-10-35(41)43)44(62)54-16-3-4-32(24-30-7-12-38(50)37(25-30)48(51,52)53)45(63)59-18-14-47(65,15-19-59)28-60-29-55-40-27-33(9-11-36(40)46(60)64)56-42(61)13-17-58-20-22-66-23-21-58/h7-12,25-27,29,32,65H,1-6,13-24,28H2,(H,54,62)(H,56,61)
• InChIKey: DXAHEDYKWXEPER-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 158.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The IUPAC name of 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (CID 162478027) is 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide.

What is the SMILES notation for 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The canonical SMILES for 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is O=C(CCN1CCOCC1)Nc1ccc2c(=O)n(CC3(O)CCN(C(=O)C(CCCNC(=O)c4ccc5c(Cl)c6c(nc5c4)CCCC6)Cc4ccc(F)c(C(F)(F)F)c4)CC3)cnc2c1.

What is the InChIKey of 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The InChIKey is DXAHEDYKWXEPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClF4N7O6/c49-43-34-5-1-2-6-39(34)57-41-26-31(8-10-35(41)43)44(62)54-16-3-4-32(24-30-7-12-38(50)37(25-30)48(51,52)53)45(63)59-18-14-47(65,15-19-59)28-60-29-55-40-27-33(9-11-36(40)46(60)64)56-42(61)13-17-58-20-22-66-23-21-58/h7-12,25-27,29,32,65H,1-6,13-24,28H2,(H,54,62)(H,56,61).

What are the key properties of 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide has a molecular weight of 934.43 g/mol, XLogP of 6.72, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-5-[4-hydroxy-4-[[7-(3-morpholin-4-ylpropanoylamino)-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is sourced from PubChem (CID 162478027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).