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

C17H21ClN4O — CID 168912643

IUPAC(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4O/c1-11-8-17(9-15(19-11)16-10-22(2)21-20-16)14-7-13(18)4-3-12(14)5-6-23-17/h3-4,7,10-11,15,19H,5-6,8-9H2,1-2H3/t11-,15-,17-/m0/s1
InChIKeyLVRCDOWZSWNKBN-KCTSRDHCSA-N
MW332.84 g/mol
LogP2.75
Rot. Bonds1

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

(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 168912643) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 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].

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]
PubChem CID168912643
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C17H21ClN4O/c1-11-8-17(9-15(19-11)16-10-22(2)21-20-16)14-7-13(18)4-3-12(14)5-6-23-17/h3-4,7,10-11,15,19H,5-6,8-9H2,1-2H3/t11-,15-,17-/m0/s1
InChIKeyLVRCDOWZSWNKBN-KCTSRDHCSA-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 (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
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] (CID 168912643) is (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine].
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]?
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] is C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(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]?
The InChIKey is LVRCDOWZSWNKBN-KCTSRDHCSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-11-8-17(9-15(19-11)16-10-22(2)21-20-16)14-7-13(18)4-3-12(14)5-6-23-17/h3-4,7,10-11,15,19H,5-6,8-9H2,1-2H3/t11-,15-,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]?
(1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-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 (1S,2'S,6'S)-7-chloro-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 168912643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).