[4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

C30H33BrN4O5S — CID 169287529

About [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate

[4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 169287529) has the molecular formula C30H33BrN4O5S and a molecular weight of 641.59 g/mol. Its IUPAC name is [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 169287529
• Molecular Formula: C30H33BrN4O5S
• Molecular Weight: 641.59 g/mol
• Exact Mass: 640.14
• IUPAC Name: [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: CN(CCCn1nnc2cc(C=O)c3c(c21)CCC3)C1CCC(OC(=O)[C@@](O)(c2ccc(Br)o2)c2cccs2)CC1
• InChI: InChI=1S/C30H33BrN4O5S/c1-34(14-4-15-35-28-23-6-2-5-22(23)19(18-36)17-24(28)32-33-35)20-8-10-21(11-9-20)39-29(37)30(38,26-7-3-16-41-26)25-12-13-27(31)40-25/h3,7,12-13,16-18,20-21,38H,2,4-6,8-11,14-15H2,1H3/t20?,21?,30-/m1/s1
• InChIKey: CXOURBHIYXEFHG-MWZSVNGBSA-N
• XLogP: 5.26
• TPSA: 110.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate (CID 169287529) is [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is CN(CCCn1nnc2cc(C=O)c3c(c21)CCC3)C1CCC(OC(=O)[C@@](O)(c2ccc(Br)o2)c2cccs2)CC1.

What is the InChIKey of [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is CXOURBHIYXEFHG-MWZSVNGBSA-N. The full InChI is InChI=1S/C30H33BrN4O5S/c1-34(14-4-15-35-28-23-6-2-5-22(23)19(18-36)17-24(28)32-33-35)20-8-10-21(11-9-20)39-29(37)30(38,26-7-3-16-41-26)25-12-13-27(31)40-25/h3,7,12-13,16-18,20-21,38H,2,4-6,8-11,14-15H2,1H3/t20?,21?,30-/m1/s1.

What are the key properties of [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate?

[4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 641.59 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(5-formyl-7,8-dihydro-6H-cyclopenta[g]benzotriazol-1-yl)propyl-methylamino]cyclohexyl] (2S)-2-(5-bromofuran-2-yl)-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 169287529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).