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

C18H19ClN4O — CID 168912521

IUPAC(1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC#C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C18H19ClN4O/c1-3-14-9-18(10-16(20-14)17-11-23(2)22-21-17)15-8-13(19)5-4-12(15)6-7-24-18/h1,4-5,8,11,14,16,20H,6-7,9-10H2,2H3/t14-,16-,18-/m0/s1
InChIKeyBRPRKHDDPCIJOY-ZVZYQTTQSA-N
MW342.83 g/mol
LogP2.36
Rot. Bonds1

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

(1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 168912521) has the molecular formula C18H19ClN4O and a molecular weight of 342.83 g/mol. Its IUPAC name is (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID168912521
Molecular FormulaC18H19ClN4O
Molecular Weight342.83 g/mol
Exact Mass342.12
IUPAC Name(1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESC#C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(Cl)cc12
InChIInChI=1S/C18H19ClN4O/c1-3-14-9-18(10-16(20-14)17-11-23(2)22-21-17)15-8-13(19)5-4-12(15)6-7-24-18/h1,4-5,8,11,14,16,20H,6-7,9-10H2,2H3/t14-,16-,18-/m0/s1
InChIKeyBRPRKHDDPCIJOY-ZVZYQTTQSA-N
XLogP2.36
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 168912521) is (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is C#C[C@H]1C[C@@]2(C[C@@H](c3cn(C)nn3)N1)OCCc1ccc(Cl)cc12.
What is the InChIKey of (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is BRPRKHDDPCIJOY-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H19ClN4O/c1-3-14-9-18(10-16(20-14)17-11-23(2)22-21-17)15-8-13(19)5-4-12(15)6-7-24-18/h1,4-5,8,11,14,16,20H,6-7,9-10H2,2H3/t14-,16-,18-/m0/s1.
What are the key properties of (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 342.83 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'R,6'S)-7-chloro-2'-ethynyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 168912521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).