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

C37H39ClFN7O4 — CID 166488627

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

9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (PubChem CID 166488627) has the molecular formula C37H39ClFN7O4 and a molecular weight of 700.22 g/mol. Its IUPAC name is 9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(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-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• PubChem CID: 166488627
• Molecular Formula: C37H39ClFN7O4
• Molecular Weight: 700.22 g/mol
• Exact Mass: 699.27
• IUPAC Name: 9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide
• SMILES: O=C(NCCCC(Cn1ccc(F)n1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3
• InChI: InChI=1S/C37H39ClFN7O4/c38-33-26-7-1-4-10-30(26)42-31-20-24(11-12-27(31)33)34(47)40-16-5-6-25(21-46-17-13-32(39)43-46)35(48)44-18-14-37(50,15-19-44)22-45-23-41-29-9-3-2-8-28(29)36(45)49/h2-3,8-9,11-13,17,20,23,25,50H,1,4-7,10,14-16,18-19,21-22H2,(H,40,47)
• InChIKey: SKBLIHVLPYERCW-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.22
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(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-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide (CID 166488627) is 9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(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-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(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-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is O=C(NCCCC(Cn1ccc(F)n1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3.

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

The InChIKey is SKBLIHVLPYERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN7O4/c38-33-26-7-1-4-10-30(26)42-31-20-24(11-12-27(31)33)34(47)40-16-5-6-25(21-46-17-13-32(39)43-46)35(48)44-18-14-37(50,15-19-44)22-45-23-41-29-9-3-2-8-28(29)36(45)49/h2-3,8-9,11-13,17,20,23,25,50H,1,4-7,10,14-16,18-19,21-22H2,(H,40,47).

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

9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide has a molecular weight of 700.22 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]-5,6,7,8-tetrahydroacridine-3-carboxamide is sourced from PubChem (CID 166488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).