2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol

C26H26Cl2N4O — CID 150951263

About 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol

2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol (PubChem CID 150951263) has the molecular formula C26H26Cl2N4O and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol
• PubChem CID: 150951263
• Molecular Formula: C26H26Cl2N4O
• Molecular Weight: 481.43 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol
• SMILES: C=C(CC)[C@H]1N2C=CN(CCO)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C=Nc1cc(Cl)ccc12
• InChI: InChI=1S/C26H26Cl2N4O/c1-3-17(2)25-26(16-29-23-14-20(28)7-8-21(23)26)22(18-5-4-6-19(27)13-18)15-24-30-31(11-12-33)9-10-32(24)25/h4-10,13-14,16,22,25,33H,2-3,11-12,15H2,1H3/t22-,25+,26+/m0/s1
• InChIKey: LKDLVQFDFHXIIN-HDYLNDSGSA-N
• XLogP: 5.86
• TPSA: 51.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.43
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol?

The IUPAC name of 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol (CID 150951263) is 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol.

What is the SMILES notation for 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol?

The canonical SMILES for 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol is C=C(CC)[C@H]1N2C=CN(CCO)N=C2C[C@@H](c2cccc(Cl)c2)[C@]12C=Nc1cc(Cl)ccc12.

What is the InChIKey of 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol?

The InChIKey is LKDLVQFDFHXIIN-HDYLNDSGSA-N. The full InChI is InChI=1S/C26H26Cl2N4O/c1-3-17(2)25-26(16-29-23-14-20(28)7-8-21(23)26)22(18-5-4-6-19(27)13-18)15-24-30-31(11-12-33)9-10-32(24)25/h4-10,13-14,16,22,25,33H,2-3,11-12,15H2,1H3/t22-,25+,26+/m0/s1.

What are the key properties of 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol?

2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol has a molecular weight of 481.43 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6R,7R,8S)-6-but-1-en-2-yl-6'-chloro-8-(3-chlorophenyl)spiro[8,9-dihydro-6H-pyrido[2,1-c][1,2,4]triazine-7,3'-indole]-2-yl]ethanol is sourced from PubChem (CID 150951263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).