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

C65H86ClN11O11 — CID 162478029

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

N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide (PubChem CID 162478029) has the molecular formula C65H86ClN11O11 and a molecular weight of 1232.92 g/mol. Its IUPAC name is N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide
• PubChem CID: 162478029
• Molecular Formula: C65H86ClN11O11
• Molecular Weight: 1232.92 g/mol
• Exact Mass: 1231.62
• IUPAC Name: N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide
• SMILES: CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCC(=O)N1CCN(CC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H](CCCNC(=O)c5ccc6c(Cl)c7c(nc6c5)CCCC7)Cc5ccccc5)CC4)cnc3c2)CC1
• InChI: InChI=1S/C65H86ClN11O11/c1-45-53(73-64(84)70-45)15-6-3-7-17-57(78)67-26-34-87-36-38-88-37-35-86-33-22-59(80)75-31-29-74(30-32-75)42-58(79)71-49-19-21-52-55(41-49)69-44-77(63(52)83)43-65(85)23-27-76(28-24-65)62(82)48(39-46-11-4-2-5-12-46)13-10-25-68-61(81)47-18-20-51-56(40-47)72-54-16-9-8-14-50(54)60(51)66/h2,4-5,11-12,18-21,40-41,44-45,48,53,85H,3,6-10,13-17,22-39,42-43H2,1H3,(H,67,78)(H,68,81)(H,71,79)(H2,70,73,84)/t45?,48-,53?/m0/s1
• InChIKey: DOPGPJJCSGDAKG-UDDVHWGKSA-N
• XLogP: 5.56
• TPSA: 267.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.92
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide?

The IUPAC name of N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide (CID 162478029) is N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide.

What is the SMILES notation for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide?

The canonical SMILES for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide is CC1NC(=O)NC1CCCCCC(=O)NCCOCCOCCOCCC(=O)N1CCN(CC(=O)Nc2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H](CCCNC(=O)c5ccc6c(Cl)c7c(nc6c5)CCCC7)Cc5ccccc5)CC4)cnc3c2)CC1.

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

The InChIKey is DOPGPJJCSGDAKG-UDDVHWGKSA-N. The full InChI is InChI=1S/C65H86ClN11O11/c1-45-53(73-64(84)70-45)15-6-3-7-17-57(78)67-26-34-87-36-38-88-37-35-86-33-22-59(80)75-31-29-74(30-32-75)42-58(79)71-49-19-21-52-55(41-49)69-44-77(63(52)83)43-65(85)23-27-76(28-24-65)62(82)48(39-46-11-4-2-5-12-46)13-10-25-68-61(81)47-18-20-51-56(40-47)72-54-16-9-8-14-50(54)60(51)66/h2,4-5,11-12,18-21,40-41,44-45,48,53,85H,3,6-10,13-17,22-39,42-43H2,1H3,(H,67,78)(H,68,81)(H,71,79)(H2,70,73,84)/t45?,48-,53?/m0/s1.

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

N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide has a molecular weight of 1232.92 g/mol, XLogP of 5.56, 31 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[7-[[2-[4-[3-[2-[2-[2-[6-(5-methyl-2-oxoimidazolidin-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]propanoyl]piperazin-1-yl]acetyl]amino]-4-oxoquinazolin-3-yl]methyl]piperidin-1-yl]-5-oxopentyl]-9-chloro-5,6,7,8-tetrahydroacridine-3-carboxamide is sourced from PubChem (CID 162478029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).