2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione

C₄₁H₄₂Cl₂N₄O₄ — CID 158510839

About 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione

2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione (PubChem CID 158510839) has the molecular formula C₄₁H₄₂Cl₂N₄O₄ and a molecular weight of 725.72 g/mol. Its IUPAC name is 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione.

Molecular Properties

• Compound Name: 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione
• PubChem CID: 158510839
• Molecular Formula: C₄₁H₄₂Cl₂N₄O₄
• Molecular Weight: 725.72 g/mol
• Exact Mass: 724.26
• IUPAC Name: 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione
• SMILES: O=C(CCCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
• InChI: InChI=1S/C41H42Cl2N4O4/c42-30-15-17-33-35(24-30)44-26-47(40(33)50)25-41(51)18-20-46(21-19-41)39(49)29(22-27-8-2-1-3-9-27)10-4-7-13-37(48)28-14-16-32-36(23-28)45-34-12-6-5-11-31(34)38(32)43/h1-3,8-9,14-17,23-24,26,29,51H,4-7,10-13,18-22,25H2
• InChIKey: HLAKVZOLRALKJS-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 105.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.72
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The IUPAC name of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione (CID 158510839) is 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione.

What is the SMILES notation for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The canonical SMILES for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione is O=C(CCCCC(Cc1ccccc1)C(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3.

What is the InChIKey of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

The InChIKey is HLAKVZOLRALKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42Cl2N4O4/c42-30-15-17-33-35(24-30)44-26-47(40(33)50)25-41(51)18-20-46(21-19-41)39(49)29(22-27-8-2-1-3-9-27)10-4-7-13-37(48)28-14-16-32-36(23-28)45-34-12-6-5-11-31(34)38(32)43/h1-3,8-9,14-17,23-24,26,29,51H,4-7,10-13,18-22,25H2.

What are the key properties of 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione?

2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione has a molecular weight of 725.72 g/mol, XLogP of 7.79, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]-7-(9-chloro-5,6,7,8-tetrahydroacridin-3-yl)heptane-1,7-dione is sourced from PubChem (CID 158510839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158510839 — identifiers, structure, computed properties (public domain)

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