4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide

C₃₇H₄₁ClN₈O₄ — CID 142410590

About 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide (PubChem CID 142410590) has the molecular formula C₃₇H₄₁ClN₈O₄ and a molecular weight of 697.24 g/mol. Its IUPAC name is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide
• PubChem CID: 142410590
• Molecular Formula: C₃₇H₄₁ClN₈O₄
• Molecular Weight: 697.24 g/mol
• Exact Mass: 696.29
• IUPAC Name: 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCN(c6ccccc6)CC5)c(C(N)=O)cc34)cc2Cl)n[nH]1
• InChI: InChI=1S/C37H41ClN8O4/c1-37(2,3)33-23-34(44-43-33)42-36(48)41-29-11-10-25(20-28(29)38)50-31-12-13-40-30-22-32(27(35(39)47)21-26(30)31)49-19-7-14-45-15-17-46(18-16-45)24-8-5-4-6-9-24/h4-6,8-13,20-23H,7,14-19H2,1-3H3,(H2,39,47)(H3,41,42,43,44,48)
• InChIKey: JAOKSQPRRKFAHS-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 150.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.24
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
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-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

The IUPAC name of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide (CID 142410590) is 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide.

What is the SMILES notation for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

The canonical SMILES for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4cc(OCCCN5CCN(c6ccccc6)CC5)c(C(N)=O)cc34)cc2Cl)n[nH]1.

What is the InChIKey of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

The InChIKey is JAOKSQPRRKFAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN8O4/c1-37(2,3)33-23-34(44-43-33)42-36(48)41-29-11-10-25(20-28(29)38)50-31-12-13-40-30-22-32(27(35(39)47)21-26(30)31)49-19-7-14-45-15-17-46(18-16-45)24-8-5-4-6-9-24/h4-6,8-13,20-23H,7,14-19H2,1-3H3,(H2,39,47)(H3,41,42,43,44,48).

What are the key properties of 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide?

4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide has a molecular weight of 697.24 g/mol, XLogP of 7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-tert-butyl-1H-pyrazol-3-yl)carbamoylamino]-3-chlorophenoxy]-7-[3-(4-phenylpiperazin-1-yl)propoxy]quinoline-6-carboxamide is sourced from PubChem (CID 142410590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142410590 — identifiers, structure, computed properties (public domain)

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