2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C34H36N4O5 — CID 163852798

About 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 163852798) has the molecular formula C34H36N4O5 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 163852798
• Molecular Formula: C34H36N4O5
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.27
• IUPAC Name: 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(CC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)CC1
• InChI: InChI=1S/C34H36N4O5/c39-32(38-23-30-7-2-1-5-28(30)13-14-29-6-3-4-8-31(29)38)21-26-9-11-27(12-10-26)22-35-15-17-36(24-33(40)41)19-20-37(18-16-35)25-34(42)43/h1-12H,15-25H2,(H,40,41)(H,42,43)
• InChIKey: OVUAXKOJCBBMHR-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 163852798) is 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2ccc(CC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)CC1.

What is the InChIKey of 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is OVUAXKOJCBBMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O5/c39-32(38-23-30-7-2-1-5-28(30)13-14-29-6-3-4-8-31(29)38)21-26-9-11-27(12-10-26)22-35-15-17-36(24-33(40)41)19-20-37(18-16-35)25-34(42)43/h1-12H,15-25H2,(H,40,41)(H,42,43).

What are the key properties of 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 580.69 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-2-oxoethyl]phenyl]methyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 163852798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).