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

C39H49ClN6O4 — CID 153293906

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

4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide (PubChem CID 153293906) has the molecular formula C39H49ClN6O4 and a molecular weight of 701.31 g/mol. Its IUPAC name is 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide
• PubChem CID: 153293906
• Molecular Formula: C39H49ClN6O4
• Molecular Weight: 701.31 g/mol
• Exact Mass: 700.35
• IUPAC Name: 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide
• SMILES: CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(C)(C)C)nn5C5CCCC5)c(Cl)c4)c3cc2C(N)=O)CC1
• InChI: InChI=1S/C39H49ClN6O4/c1-39(2,3)37-22-28(46(43-37)27-8-5-6-9-27)21-29(47)20-26-10-11-30(23-33(26)40)50-35-12-13-42-34-25-36(32(38(41)48)24-31(34)35)49-19-7-14-45-17-15-44(4)16-18-45/h10-13,22-25,27H,5-9,14-21H2,1-4H3,(H2,41,48)
• InChIKey: ZHLMQGCJYBZAOD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.31
LogP ≤ 5	6.76
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-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide (CID 153293906) is 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]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-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide is CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5cc(C(C)(C)C)nn5C5CCCC5)c(Cl)c4)c3cc2C(N)=O)CC1.

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

The InChIKey is ZHLMQGCJYBZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClN6O4/c1-39(2,3)37-22-28(46(43-37)27-8-5-6-9-27)21-29(47)20-26-10-11-30(23-33(26)40)50-35-12-13-42-34-25-36(32(38(41)48)24-31(34)35)49-19-7-14-45-17-15-44(4)16-18-45/h10-13,22-25,27H,5-9,14-21H2,1-4H3,(H2,41,48).

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

4-[4-[3-(3-tert-butyl-1-cyclopentylpyrazol-5-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide has a molecular weight of 701.31 g/mol, XLogP of 6.76, 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-(4-methylpiperazin-1-yl)propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 153293906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).