tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate

C26H28N8O2S — CID 136629830

About tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 136629830) has the molecular formula C26H28N8O2S and a molecular weight of 516.63 g/mol. Its IUPAC name is tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 136629830
• Molecular Formula: C26H28N8O2S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.21
• IUPAC Name: tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
• SMILES: [H]/N=C(C)/C=C\c1nc(Sc2ccc3ncc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc3c2)n[nH]1
• InChI: InChI=1S/C26H28N8O2S/c1-16(27)5-8-23-30-24(32-31-23)37-21-6-7-22-17(10-21)9-18(11-28-22)19-12-29-34(13-19)20-14-33(15-20)25(35)36-26(2,3)4/h5-13,20,27H,14-15H2,1-4H3,(H,30,31,32)/b8-5-,27-16+
• InChIKey: NSRHCAWDWLKBJR-ZKGCZHBLSA-N
• XLogP: 5.21
• TPSA: 125.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 136629830) is tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate is [H]/N=C(C)/C=C\c1nc(Sc2ccc3ncc(-c4cnn(C5CN(C(=O)OC(C)(C)C)C5)c4)cc3c2)n[nH]1.

What is the InChIKey of tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?

The InChIKey is NSRHCAWDWLKBJR-ZKGCZHBLSA-N. The full InChI is InChI=1S/C26H28N8O2S/c1-16(27)5-8-23-30-24(32-31-23)37-21-6-7-22-17(10-21)9-18(11-28-22)19-12-29-34(13-19)20-14-33(15-20)25(35)36-26(2,3)4/h5-13,20,27H,14-15H2,1-4H3,(H,30,31,32)/b8-5-,27-16+.

What are the key properties of tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 516.63 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[6-[[5-[(Z)-3-iminobut-1-enyl]-1H-1,2,4-triazol-3-yl]sulfanyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 136629830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).