(2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]

C20H25ClN4O2 — CID 168912515

About (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]

(2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 168912515) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

• Compound Name: (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]
• PubChem CID: 168912515
• Molecular Formula: C20H25ClN4O2
• Molecular Weight: 388.90 g/mol
• Exact Mass: 388.17
• IUPAC Name: (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]
• SMILES: C=CCN1[C@@H](C)CC2(C[C@H]1c1cn(C)nn1)OC(OC)c1cc(Cl)ccc12
• InChI: InChI=1S/C20H25ClN4O2/c1-5-8-25-13(2)10-20(11-18(25)17-12-24(3)23-22-17)16-7-6-14(21)9-15(16)19(26-4)27-20/h5-7,9,12-13,18-19H,1,8,10-11H2,2-4H3/t13-,18-,19?,20?/m0/s1
• InChIKey: IJCKWYWDXIRMHG-QRHNHHDZSA-N
• XLogP: 3.75
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.90
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]?

The IUPAC name of (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine] (CID 168912515) is (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine].

What is the SMILES notation for (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]?

The canonical SMILES for (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine] is C=CCN1[C@@H](C)CC2(C[C@H]1c1cn(C)nn1)OC(OC)c1cc(Cl)ccc12.

What is the InChIKey of (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]?

The InChIKey is IJCKWYWDXIRMHG-QRHNHHDZSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-5-8-25-13(2)10-20(11-18(25)17-12-24(3)23-22-17)16-7-6-14(21)9-15(16)19(26-4)27-20/h5-7,9,12-13,18-19H,1,8,10-11H2,2-4H3/t13-,18-,19?,20?/m0/s1.

What are the key properties of (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine]?

(2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 388.90 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,6'S)-6-chloro-1-methoxy-2'-methyl-6'-(1-methyltriazol-4-yl)-1'-prop-2-enylspiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 168912515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).