4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide

C38H45N7O5 — CID 156768541

About 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide

4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 156768541) has the molecular formula C38H45N7O5 and a molecular weight of 679.82 g/mol. Its IUPAC name is 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide
• PubChem CID: 156768541
• Molecular Formula: C38H45N7O5
• Molecular Weight: 679.82 g/mol
• Exact Mass: 679.35
• IUPAC Name: 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide
• SMILES: COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCc5ccc(C(=O)NOC6CCCCO6)cc5)c4)nc3c2)c1
• InChI: InChI=1S/C38H45N7O5/c1-26(2)39-15-17-45(31-19-32(47-3)22-33(20-31)48-4)30-12-13-34-35(21-30)42-36(24-40-34)29-23-41-44(25-29)16-14-27-8-10-28(11-9-27)38(46)43-50-37-7-5-6-18-49-37/h8-13,19-26,37,39H,5-7,14-18H2,1-4H3,(H,43,46)
• InChIKey: UWEFFKIKICQRAZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.82
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide (CID 156768541) is 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide.

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

The canonical SMILES for 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide is COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCc5ccc(C(=O)NOC6CCCCO6)cc5)c4)nc3c2)c1.

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

The InChIKey is UWEFFKIKICQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O5/c1-26(2)39-15-17-45(31-19-32(47-3)22-33(20-31)48-4)30-12-13-34-35(21-30)42-36(24-40-34)29-23-41-44(25-29)16-14-27-8-10-28(11-9-27)38(46)43-50-37-7-5-6-18-49-37/h8-13,19-26,37,39H,5-7,14-18H2,1-4H3,(H,43,46).

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

4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 679.82 g/mol, XLogP of 6.08, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]ethyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 156768541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).