(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide

C27H29N3O3 — CID 140937665

About (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide

(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide (PubChem CID 140937665) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide
• PubChem CID: 140937665
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide
• SMILES: CC(C)/C=C/C(=O)NCCCNC(=O)CC(=O)N1Cc2ccccc2C#Cc2ccccc21
• InChI: InChI=1S/C27H29N3O3/c1-20(2)12-15-25(31)28-16-7-17-29-26(32)18-27(33)30-19-23-10-4-3-8-21(23)13-14-22-9-5-6-11-24(22)30/h3-6,8-12,15,20H,7,16-19H2,1-2H3,(H,28,31)(H,29,32)/b15-12+
• InChIKey: DOGQKXYKDXWXIO-NTCAYCPXSA-N
• XLogP: 3.16
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide?

The IUPAC name of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide (CID 140937665) is (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide.

What is the SMILES notation for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide?

The canonical SMILES for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide is CC(C)/C=C/C(=O)NCCCNC(=O)CC(=O)N1Cc2ccccc2C#Cc2ccccc21.

What is the InChIKey of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide?

The InChIKey is DOGQKXYKDXWXIO-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-20(2)12-15-25(31)28-16-7-17-29-26(32)18-27(33)30-19-23-10-4-3-8-21(23)13-14-22-9-5-6-11-24(22)30/h3-6,8-12,15,20H,7,16-19H2,1-2H3,(H,28,31)(H,29,32)/b15-12+.

What are the key properties of (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide?

(E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide has a molecular weight of 443.55 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropanoyl]amino]propyl]-4-methylpent-2-enamide is sourced from PubChem (CID 140937665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).