(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

C17H21ClN4O — CID 168912500

IUPAC(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)c1ccc(Cl)cc1CC2O
InChIInChI=1S/C17H21ClN4O/c1-10-7-17(8-14(19-10)15-9-22(2)21-20-15)13-4-3-12(18)5-11(13)6-16(17)23/h3-5,9-10,14,16,19,23H,6-8H2,1-2H3/t10-,14-,16?,17?/m0/s1
InChIKeyBNCHELPRHINTMV-RCBSRJQLSA-N
MW332.84 g/mol
LogP2.14
Rot. Bonds1

About (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol

(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (PubChem CID 168912500) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.

Molecular Properties

Compound Name(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
PubChem CID168912500
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol
SMILESC[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)c1ccc(Cl)cc1CC2O
InChIInChI=1S/C17H21ClN4O/c1-10-7-17(8-14(19-10)15-9-22(2)21-20-15)13-4-3-12(18)5-11(13)6-16(17)23/h3-5,9-10,14,16,19,23H,6-8H2,1-2H3/t10-,14-,16?,17?/m0/s1
InChIKeyBNCHELPRHINTMV-RCBSRJQLSA-N
XLogP2.14
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The IUPAC name of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol (CID 168912500) is (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol.
What is the SMILES notation for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The canonical SMILES for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is C[C@H]1CC2(C[C@@H](c3cn(C)nn3)N1)c1ccc(Cl)cc1CC2O.
What is the InChIKey of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
The InChIKey is BNCHELPRHINTMV-RCBSRJQLSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-10-7-17(8-14(19-10)15-9-22(2)21-20-15)13-4-3-12(18)5-11(13)6-16(17)23/h3-5,9-10,14,16,19,23H,6-8H2,1-2H3/t10-,14-,16?,17?/m0/s1.
What are the key properties of (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol?
(2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol has a molecular weight of 332.84 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S)-6-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,2-dihydroindene-3,4'-piperidine]-2-ol is sourced from PubChem (CID 168912500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).