(E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C26H33N5OS — CID 59322584

About (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

(E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 59322584) has the molecular formula C26H33N5OS and a molecular weight of 463.65 g/mol. Its IUPAC name is (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• PubChem CID: 59322584
• Molecular Formula: C26H33N5OS
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.24
• IUPAC Name: (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
• SMILES: CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(CC)CC)C3)c1ccccc1
• InChI: InChI=1S/C26H33N5OS/c1-4-21(19-11-8-7-9-12-19)29-25-24-20-14-16-31(17-22(20)33-26(24)28-18-27-25)23(32)13-10-15-30(5-2)6-3/h7-13,18,21H,4-6,14-17H2,1-3H3,(H,27,28,29)/b13-10+/t21-/m1/s1
• InChIKey: BUDVWJPQXJVRDH-QYFOZDBKSA-N
• XLogP: 5.04
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 59322584) is (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is CC[C@@H](Nc1ncnc2sc3c(c12)CCN(C(=O)/C=C/CN(CC)CC)C3)c1ccccc1.

What is the InChIKey of (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

The InChIKey is BUDVWJPQXJVRDH-QYFOZDBKSA-N. The full InChI is InChI=1S/C26H33N5OS/c1-4-21(19-11-8-7-9-12-19)29-25-24-20-14-16-31(17-22(20)33-26(24)28-18-27-25)23(32)13-10-15-30(5-2)6-3/h7-13,18,21H,4-6,14-17H2,1-3H3,(H,27,28,29)/b13-10+/t21-/m1/s1.

What are the key properties of (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?

(E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 463.65 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(diethylamino)-1-[3-[[(1R)-1-phenylpropyl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 59322584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).