tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate

C33H44N6O4 — CID 153180333

About tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate

tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate (PubChem CID 153180333) has the molecular formula C33H44N6O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
• PubChem CID: 153180333
• Molecular Formula: C33H44N6O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
• SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)OC(C)(C)C)c4)nc3c2)c1
• InChI: InChI=1S/C33H44N6O4/c1-23(2)34-13-15-39(26-16-27(41-6)19-28(17-26)42-7)25-11-12-29-30(18-25)37-31(21-35-29)24-20-36-38(22-24)14-9-8-10-32(40)43-33(3,4)5/h11-12,16-23,34H,8-10,13-15H2,1-7H3
• InChIKey: WGAPVRSQEKQTLY-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 103.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?

The IUPAC name of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate (CID 153180333) is tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate.

What is the SMILES notation for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?

The canonical SMILES for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)OC(C)(C)C)c4)nc3c2)c1.

What is the InChIKey of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?

The InChIKey is WGAPVRSQEKQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-23(2)34-13-15-39(26-16-27(41-6)19-28(17-26)42-7)25-11-12-29-30(18-25)37-31(21-35-29)24-20-36-38(22-24)14-9-8-10-32(40)43-33(3,4)5/h11-12,16-23,34H,8-10,13-15H2,1-7H3.

What are the key properties of tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate?

tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate has a molecular weight of 588.75 g/mol, XLogP of 6.16, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate is sourced from PubChem (CID 153180333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).