(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];ethane

C22H31ClN4O2 — CID 168912514

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];ethane

(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];ethane (PubChem CID 168912514) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 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];ethane.

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];ethane
• PubChem CID: 168912514
• Molecular Formula: C22H31ClN4O2
• Molecular Weight: 418.97 g/mol
• Exact Mass: 418.21
• 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];ethane
• SMILES: C=CCN1[C@@H](C)CC2(C[C@H]1c1cn(C)nn1)OC(OC)c1cc(Cl)ccc12.CC
• InChI: InChI=1S/C20H25ClN4O2.C2H6/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;1-2/h5-7,9,12-13,18-19H,1,8,10-11H2,2-4H3;1-2H3/t13-,18-,19?,20?;/m0./s1
• InChIKey: UAIOTXCVDZKQIU-PXVRMHJRSA-N
• XLogP: 4.78
• TPSA: 52.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.97
LogP ≤ 5	4.78
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];ethane?

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];ethane (CID 168912514) 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];ethane.

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];ethane?

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];ethane is C=CCN1[C@@H](C)CC2(C[C@H]1c1cn(C)nn1)OC(OC)c1cc(Cl)ccc12.CC.

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];ethane?

The InChIKey is UAIOTXCVDZKQIU-PXVRMHJRSA-N. The full InChI is InChI=1S/C20H25ClN4O2.C2H6/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;1-2/h5-7,9,12-13,18-19H,1,8,10-11H2,2-4H3;1-2H3/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];ethane?

(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];ethane has a molecular weight of 418.97 g/mol, XLogP of 4.78, 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];ethane is sourced from PubChem (CID 168912514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).