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

C19H24N4O3 — CID 168912630

IUPACmethyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C19H24N4O3/c1-12-9-19(10-16(20-12)17-11-23(2)22-21-17)15-5-4-14(18(24)25-3)8-13(15)6-7-26-19/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-,19-/m0/s1
InChIKeyKVHWMGSXWCPNPS-UVIMBBFXSA-N
MW356.43 g/mol
LogP1.88
Rot. Bonds2

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

methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate (PubChem CID 168912630) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate
PubChem CID168912630
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namemethyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C19H24N4O3/c1-12-9-19(10-16(20-12)17-11-23(2)22-21-17)15-5-4-14(18(24)25-3)8-13(15)6-7-26-19/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-,19-/m0/s1
InChIKeyKVHWMGSXWCPNPS-UVIMBBFXSA-N
XLogP1.88
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate?
The IUPAC name of methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate (CID 168912630) is methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate.
What is the SMILES notation for methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate?
The canonical SMILES for methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate is COC(=O)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate?
The InChIKey is KVHWMGSXWCPNPS-UVIMBBFXSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-9-19(10-16(20-12)17-11-23(2)22-21-17)15-5-4-14(18(24)25-3)8-13(15)6-7-26-19/h4-5,8,11-12,16,20H,6-7,9-10H2,1-3H3/t12-,16-,19-/m0/s1.
What are the key properties of methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate?
methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-carboxylate is sourced from PubChem (CID 168912630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).