3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate

C27H28N6O4 — CID 22122641

About 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate

3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate (PubChem CID 22122641) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
• PubChem CID: 22122641
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate
• SMILES: O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1
• InChI: InChI=1S/C27H28N6O4/c34-25(6-7-26(35)37-13-1-10-33-11-14-36-15-12-33)31-21-3-5-24-22(17-21)27(30-18-29-24)32-20-2-4-23-19(16-20)8-9-28-23/h2-9,16-18,28H,1,10-15H2,(H,31,34)(H,29,30,32)/b7-6+
• InChIKey: NQGLOCARFXYOOT-VOTSOKGWSA-N
• XLogP: 3.61
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate?

The IUPAC name of 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate (CID 22122641) is 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate.

What is the SMILES notation for 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate?

The canonical SMILES for 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate is O=C(/C=C/C(=O)OCCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc4[nH]ccc4c3)c2c1.

What is the InChIKey of 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate?

The InChIKey is NQGLOCARFXYOOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-25(6-7-26(35)37-13-1-10-33-11-14-36-15-12-33)31-21-3-5-24-22(17-21)27(30-18-29-24)32-20-2-4-23-19(16-20)8-9-28-23/h2-9,16-18,28H,1,10-15H2,(H,31,34)(H,29,30,32)/b7-6+.

What are the key properties of 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate?

3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate has a molecular weight of 500.56 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl (E)-4-[[4-(1H-indol-5-ylamino)quinazolin-6-yl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 22122641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).