(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one

C17H19ClN4O2 — CID 168912664

IUPAC(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(=O)c1ccc(Cl)cc12
InChIInChI=1S/C17H19ClN4O2/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/h3-5,8,10,14,19H,6-7,9H2,1-2H3/t10-,14-,17-/m0/s1
InChIKeyZCTBMRAOUBWVBL-NCHVAJSOSA-N
MW346.82 g/mol
LogP2.39
Rot. Bonds1

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

(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one (PubChem CID 168912664) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one.

Molecular Properties

Compound Name(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one
PubChem CID168912664
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCC(=O)c1ccc(Cl)cc12
InChIInChI=1S/C17H19ClN4O2/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/h3-5,8,10,14,19H,6-7,9H2,1-2H3/t10-,14-,17-/m0/s1
InChIKeyZCTBMRAOUBWVBL-NCHVAJSOSA-N
XLogP2.39
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.39
H-Bond Donors ≤ 51
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[isochromene-1,4'-piperidine]-4-one?
The IUPAC name of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one (CID 168912664) is (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one.
What is the SMILES notation for (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one?
The canonical SMILES for (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one 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[isochromene-1,4'-piperidine]-4-one?
The InChIKey is ZCTBMRAOUBWVBL-NCHVAJSOSA-N. The full InChI is InChI=1S/C17H19ClN4O2/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/h3-5,8,10,14,19H,6-7,9H2,1-2H3/t10-,14-,17-/m0/s1.
What are the key properties of (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one?
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[isochromene-1,4'-piperidine]-4-one has a molecular weight of 346.82 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 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[isochromene-1,4'-piperidine]-4-one is sourced from PubChem (CID 168912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).