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

C19H26N4O — CID 168912587

IUPAC(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2
InChIInChI=1S/C19H26N4O/c1-4-14-5-6-15-7-8-24-19(16(15)9-14)10-13(2)20-17(11-19)18-12-23(3)22-21-18/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyODDAPBRARVCJHF-IXDGSTSKSA-N
MW326.44 g/mol
LogP2.66
Rot. Bonds2

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

(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 168912587) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID168912587
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2
InChIInChI=1S/C19H26N4O/c1-4-14-5-6-15-7-8-24-19(16(15)9-14)10-13(2)20-17(11-19)18-12-23(3)22-21-18/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3/t13-,17-,19-/m0/s1
InChIKeyODDAPBRARVCJHF-IXDGSTSKSA-N
XLogP2.66
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.66
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-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 168912587) is (1S,2'S,6'S)-7-ethyl-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-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is CCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2.
What is the InChIKey of (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is ODDAPBRARVCJHF-IXDGSTSKSA-N. The full InChI is InChI=1S/C19H26N4O/c1-4-14-5-6-15-7-8-24-19(16(15)9-14)10-13(2)20-17(11-19)18-12-23(3)22-21-18/h5-6,9,12-13,17,20H,4,7-8,10-11H2,1-3H3/t13-,17-,19-/m0/s1.
What are the key properties of (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 326.44 g/mol, XLogP of 2.66, 2 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-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 168912587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).