4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

C38H46ClN5O5 — CID 159195529

About 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide

4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (PubChem CID 159195529) has the molecular formula C38H46ClN5O5 and a molecular weight of 688.27 g/mol. Its IUPAC name is 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• PubChem CID: 159195529
• Molecular Formula: C38H46ClN5O5
• Molecular Weight: 688.27 g/mol
• Exact Mass: 687.32
• IUPAC Name: 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide
• SMILES: CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(C(N)=O)cc34)cc2Cl)n(C2CCCC2)n1
• InChI: InChI=1S/C38H46ClN5O5/c1-38(2,3)36-21-27(44(42-36)26-7-4-5-8-26)20-28(45)19-25-9-10-29(22-32(25)39)49-34-11-12-41-33-24-35(31(37(40)46)23-30(33)34)48-16-6-13-43-14-17-47-18-15-43/h9-12,21-24,26H,4-8,13-20H2,1-3H3,(H2,40,46)
• InChIKey: KOPPLFJMZNMOTP-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.27
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
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 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The IUPAC name of 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide (CID 159195529) is 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is CC(C)(C)c1cc(CC(=O)Cc2ccc(Oc3ccnc4cc(OCCCN5CCOCC5)c(C(N)=O)cc34)cc2Cl)n(C2CCCC2)n1.

What is the InChIKey of 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

The InChIKey is KOPPLFJMZNMOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClN5O5/c1-38(2,3)36-21-27(44(42-36)26-7-4-5-8-26)20-28(45)19-25-9-10-29(22-32(25)39)49-34-11-12-41-33-24-35(31(37(40)46)23-30(33)34)48-16-6-13-43-14-17-47-18-15-43/h9-12,21-24,26H,4-8,13-20H2,1-3H3,(H2,40,46).

What are the key properties of 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide?

4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide has a molecular weight of 688.27 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-(3-morpholin-4-ylpropoxy)quinoline-6-carboxamide is sourced from PubChem (CID 159195529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).