6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide

C24H32Cl2N6O3 — CID 176557873

About 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide

6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide (PubChem CID 176557873) has the molecular formula C24H32Cl2N6O3 and a molecular weight of 523.47 g/mol. Its IUPAC name is 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide
• PubChem CID: 176557873
• Molecular Formula: C24H32Cl2N6O3
• Molecular Weight: 523.47 g/mol
• Exact Mass: 522.19
• IUPAC Name: 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide
• SMILES: NCCCCCC(=O)NCCn1ccc(C2C=C(Cl)C(Cl)=C3NC4=C(CN(C(=O)CO)CC4)C32)n1
• InChI: InChI=1S/C24H32Cl2N6O3/c25-17-12-15(19-6-10-32(30-19)11-8-28-20(34)4-2-1-3-7-27)22-16-13-31(21(35)14-33)9-5-18(16)29-24(22)23(17)26/h6,10,12,15,22,29,33H,1-5,7-9,11,13-14,27H2,(H,28,34)
• InChIKey: UBLOPBWPYXNNIN-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 125.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide?

The IUPAC name of 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide (CID 176557873) is 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide.

What is the SMILES notation for 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide?

The canonical SMILES for 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide is NCCCCCC(=O)NCCn1ccc(C2C=C(Cl)C(Cl)=C3NC4=C(CN(C(=O)CO)CC4)C32)n1.

What is the InChIKey of 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide?

The InChIKey is UBLOPBWPYXNNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32Cl2N6O3/c25-17-12-15(19-6-10-32(30-19)11-8-28-20(34)4-2-1-3-7-27)22-16-13-31(21(35)14-33)9-5-18(16)29-24(22)23(17)26/h6,10,12,15,22,29,33H,1-5,7-9,11,13-14,27H2,(H,28,34).

What are the key properties of 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide?

6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide has a molecular weight of 523.47 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[2-[3-[6,7-dichloro-2-(2-hydroxyacetyl)-1,3,4,5,9,9a-hexahydropyrido[4,3-b]indol-9-yl]pyrazol-1-yl]ethyl]hexanamide is sourced from PubChem (CID 176557873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).