(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol

C17H21ClN4O2 — CID 168912613

IUPAC(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)c1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4O2/c1-10-6-17(7-14(19-10)15-8-22(2)21-20-15)13-5-11(18)3-4-12(13)16(23)9-24-17/h3-5,8,10,14,16,19,23H,6-7,9H2,1-2H3/t10-,14-,16?,17-/m0/s1
InChIKeyMIKWOROEFGFXKD-NSNUYOLYSA-N
MW348.83 g/mol
LogP2.24
Rot. Bonds1

About (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol

(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol (PubChem CID 168912613) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol.

Molecular Properties

Compound Name(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
PubChem CID168912613
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)c1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4O2/c1-10-6-17(7-14(19-10)15-8-22(2)21-20-15)13-5-11(18)3-4-12(13)16(23)9-24-17/h3-5,8,10,14,16,19,23H,6-7,9H2,1-2H3/t10-,14-,16?,17-/m0/s1
InChIKeyMIKWOROEFGFXKD-NSNUYOLYSA-N
XLogP2.24
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The IUPAC name of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol (CID 168912613) is (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol.
What is the SMILES notation for (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The canonical SMILES for (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(O)c1ccc(Cl)cc12.
What is the InChIKey of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
The InChIKey is MIKWOROEFGFXKD-NSNUYOLYSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-10-6-17(7-14(19-10)15-8-22(2)21-20-15)13-5-11(18)3-4-12(13)16(23)9-24-17/h3-5,8,10,14,16,19,23H,6-7,9H2,1-2H3/t10-,14-,16?,17-/m0/s1.
What are the key properties of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol?
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol has a molecular weight of 348.83 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-4-ol is sourced from PubChem (CID 168912613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).