4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

C₃₈H₄₈ClN₅O₄ — CID 146993508

About 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (PubChem CID 146993508) has the molecular formula C₃₈H₄₈ClN₅O₄ and a molecular weight of 674.29 g/mol. Its IUPAC name is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
• PubChem CID: 146993508
• Molecular Formula: C₃₈H₄₈ClN₅O₄
• Molecular Weight: 674.29 g/mol
• Exact Mass: 673.34
• IUPAC Name: 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide
• SMILES: CC(C)CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1
• InChI: InChI=1S/C38H48ClN5O4/c1-25(2)24-44-14-12-43(13-15-44)11-6-16-47-35-22-33-30(21-31(35)37(40)46)34(9-10-41-33)48-29-8-7-27(32(39)20-29)19-28(45)17-26-18-36(42-23-26)38(3,4)5/h7-10,18,20-22,25H,6,11-17,19,23-24H2,1-5H3,(H2,40,46)
• InChIKey: AQQQCOCSSJJLMO-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 110.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.29
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide (CID 146993508) is 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is CC(C)CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)CC5=CC(C(C)(C)C)=NC5)c(Cl)c4)c3cc2C(N)=O)CC1.

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

The InChIKey is AQQQCOCSSJJLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN5O4/c1-25(2)24-44-14-12-43(13-15-44)11-6-16-47-35-22-33-30(21-31(35)37(40)46)34(9-10-41-33)48-29-8-7-27(32(39)20-29)19-28(45)17-26-18-36(42-23-26)38(3,4)5/h7-10,18,20-22,25H,6,11-17,19,23-24H2,1-5H3,(H2,40,46).

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

4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide has a molecular weight of 674.29 g/mol, XLogP of 6.75, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(5-tert-butyl-2H-pyrrol-3-yl)-2-oxopropyl]-3-chlorophenoxy]-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 146993508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146993508 — identifiers, structure, computed properties (public domain)

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