9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide

C52H66ClN9O9 — CID 163571172

About 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide

9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (PubChem CID 163571172) has the molecular formula C52H66ClN9O9 and a molecular weight of 996.61 g/mol. Its IUPAC name is 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide.

Molecular Properties

• Compound Name: 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• PubChem CID: 163571172
• Molecular Formula: C52H66ClN9O9
• Molecular Weight: 996.61 g/mol
• Exact Mass: 995.47
• IUPAC Name: 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• SMILES: CC1NC(=O)CC1CC(=O)CCCOCCC(=O)N1CCN(CC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)CCCCNC(=O)c5ccc6c(Cl)c7c(nc6c5)CCCC7)CC4)cnc3c2)CC1
• InChI: InChI=1S/C52H66ClN9O9/c1-34-36(29-45(64)56-34)27-38(63)7-6-25-71-26-15-48(67)61-23-21-59(22-24-61)31-46(65)57-37-12-14-41-43(30-37)55-33-62(51(41)69)32-52(70)16-19-60(20-17-52)47(66)10-4-5-18-54-50(68)35-11-13-40-44(28-35)58-42-9-3-2-8-39(42)49(40)53/h11-14,28,30,33-34,36,70H,2-10,15-27,29,31-32H2,1H3,(H,54,68)(H,56,64)(H,57,65)
• InChIKey: FZLWKLRFVARHNJ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 225.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The IUPAC name of 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (CID 163571172) is 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-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-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The canonical SMILES for 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is CC1NC(=O)CC1CC(=O)CCCOCCC(=O)N1CCN(CC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)CCCCNC(=O)c5ccc6c(Cl)c7c(nc6c5)CCCC7)CC4)cnc3c2)CC1.

What is the InChIKey of 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

The InChIKey is FZLWKLRFVARHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66ClN9O9/c1-34-36(29-45(64)56-34)27-38(63)7-6-25-71-26-15-48(67)61-23-21-59(22-24-61)31-46(65)57-37-12-14-41-43(30-37)55-33-62(51(41)69)32-52(70)16-19-60(20-17-52)47(66)10-4-5-18-54-50(68)35-11-13-40-44(28-35)58-42-9-3-2-8-39(42)49(40)53/h11-14,28,30,33-34,36,70H,2-10,15-27,29,31-32H2,1H3,(H,54,68)(H,56,64)(H,57,65).

What are the key properties of 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide?

9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide has a molecular weight of 996.61 g/mol, XLogP of 4.18, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-[5-[4-hydroxy-4-[[7-[[2-[4-[3-[5-(2-methyl-5-oxopyrrolidin-3-yl)-4-oxopentoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is sourced from PubChem (CID 163571172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).