Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate

C₃₁H₄₀N₆O₂ — CID 156768559

About Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate

Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate (PubChem CID 156768559) has the molecular formula C₃₁H₄₀N₆O₂ and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate.

Molecular Properties

• Compound Name: Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate
• PubChem CID: 156768559
• Molecular Formula: C₃₁H₄₀N₆O₂
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.32
• IUPAC Name: methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate
• SMILES: COC(=O)CCCCCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(C)cc(C)c4)cc3n2)cn1
• InChI: InChI=1S/C31H40N6O2/c1-22(2)32-12-14-37(27-16-23(3)15-24(4)17-27)26-10-11-28-29(18-26)35-30(20-33-28)25-19-34-36(21-25)13-8-6-7-9-31(38)39-5/h10-11,15-22,32H,6-9,12-14H2,1-5H3
• InChIKey: QVYRNNDRPLAGPC-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.98
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 Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate?

The IUPAC name of Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate (CID 156768559) is methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate.

What is the SMILES notation for Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate?

The canonical SMILES for Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate is COC(=O)CCCCCn1cc(-c2cnc3ccc(N(CCNC(C)C)c4cc(C)cc(C)c4)cc3n2)cn1.

What is the InChIKey of Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate?

The InChIKey is QVYRNNDRPLAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2/c1-22(2)32-12-14-37(27-16-23(3)15-24(4)17-27)26-10-11-28-29(18-26)35-30(20-33-28)25-19-34-36(21-25)13-8-6-7-9-31(38)39-5/h10-11,15-22,32H,6-9,12-14H2,1-5H3.

What are the key properties of Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate?

Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate has a molecular weight of 528.70 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 6-[4-[7-[3,5-dimethyl-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]hexanoate is sourced from PubChem (CID 156768559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156768559 — identifiers, structure, computed properties (public domain)

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