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

C17H21ClN4O — CID 168912520

IUPAC(2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESC[C@H]1CC2(COCc3cc(Cl)ccc32)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C17H21ClN4O/c1-11-6-17(7-15(19-11)16-8-22(2)21-20-16)10-23-9-12-5-13(18)3-4-14(12)17/h3-5,8,11,15,19H,6-7,9-10H2,1-2H3/t11-,15-,17?/m0/s1
InChIKeyUIQDOUIMYTXRCJ-GXOJGJIOSA-N
MW332.84 g/mol
LogP2.75
Rot. Bonds1

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

(2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine] (PubChem CID 168912520) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine].

Molecular Properties

Compound Name(2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]
PubChem CID168912520
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]
SMILESC[C@H]1CC2(COCc3cc(Cl)ccc32)C[C@@H](c2cn(C)nn2)N1
InChIInChI=1S/C17H21ClN4O/c1-11-6-17(7-15(19-11)16-8-22(2)21-20-16)10-23-9-12-5-13(18)3-4-14(12)17/h3-5,8,11,15,19H,6-7,9-10H2,1-2H3/t11-,15-,17?/m0/s1
InChIKeyUIQDOUIMYTXRCJ-GXOJGJIOSA-N
XLogP2.75
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The IUPAC name of (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine] (CID 168912520) is (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine].
What is the SMILES notation for (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The canonical SMILES for (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine] is C[C@H]1CC2(COCc3cc(Cl)ccc32)C[C@@H](c2cn(C)nn2)N1.
What is the InChIKey of (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]?
The InChIKey is UIQDOUIMYTXRCJ-GXOJGJIOSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-6-17(7-15(19-11)16-8-22(2)21-20-16)10-23-9-12-5-13(18)3-4-14(12)17/h3-5,8,11,15,19H,6-7,9-10H2,1-2H3/t11-,15-,17?/m0/s1.
What are the key properties of (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine]?
(2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine] has a molecular weight of 332.84 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[1,3-dihydroisochromene-4,4'-piperidine] is sourced from PubChem (CID 168912520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).