acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C35H40N4O6 — CID 166600249

About acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 166600249) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 166600249
• Molecular Formula: C35H40N4O6
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.29
• IUPAC Name: acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: CC(=O)O.O=C1NCCN(C(=O)/C=C/c2ccccc2)CCCOc2cccc(c2)[C@H]2CN(C(=O)CCc3cccnc3)C[C@H]12
• InChI: InChI=1S/C33H36N4O4.C2H4O2/c38-31(14-12-25-7-2-1-3-8-25)36-18-6-20-41-28-11-4-10-27(21-28)29-23-37(24-30(29)33(40)35-17-19-36)32(39)15-13-26-9-5-16-34-22-26;1-2(3)4/h1-5,7-12,14,16,21-22,29-30H,6,13,15,17-20,23-24H2,(H,35,40);1H3,(H,3,4)/b14-12+;/t29-,30+;/m1./s1
• InChIKey: QZTUVOQSFZUTQR-ZDXMCGNISA-N
• XLogP: 3.79
• TPSA: 129.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
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 acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 166600249) is acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is CC(=O)O.O=C1NCCN(C(=O)/C=C/c2ccccc2)CCCOc2cccc(c2)[C@H]2CN(C(=O)CCc3cccnc3)C[C@H]12.

What is the InChIKey of acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is QZTUVOQSFZUTQR-ZDXMCGNISA-N. The full InChI is InChI=1S/C33H36N4O4.C2H4O2/c38-31(14-12-25-7-2-1-3-8-25)36-18-6-20-41-28-11-4-10-27(21-28)29-23-37(24-30(29)33(40)35-17-19-36)32(39)15-13-26-9-5-16-34-22-26;1-2(3)4/h1-5,7-12,14,16,21-22,29-30H,6,13,15,17-20,23-24H2,(H,35,40);1H3,(H,3,4)/b14-12+;/t29-,30+;/m1./s1.

What are the key properties of acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 612.73 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S,6R)-11-[(E)-3-phenylprop-2-enoyl]-4-(3-pyridin-3-ylpropanoyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 166600249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).