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

C20H28N4O — CID 168912566

IUPAC(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCC(C)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C20H28N4O/c1-13(2)15-5-6-17-16(9-15)7-8-25-20(17)10-14(3)21-18(11-20)19-12-24(4)23-22-19/h5-6,9,12-14,18,21H,7-8,10-11H2,1-4H3/t14-,18-,20-/m0/s1
InChIKeyVWAMYMBVNFAHSW-DCPHZVHLSA-N
MW340.47 g/mol
LogP3.22
Rot. Bonds2

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

(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 168912566) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Name(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID168912566
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCC(C)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1
InChIInChI=1S/C20H28N4O/c1-13(2)15-5-6-17-16(9-15)7-8-25-20(17)10-14(3)21-18(11-20)19-12-24(4)23-22-19/h5-6,9,12-14,18,21H,7-8,10-11H2,1-4H3/t14-,18-,20-/m0/s1
InChIKeyVWAMYMBVNFAHSW-DCPHZVHLSA-N
XLogP3.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.22
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)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 168912566) is (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine] is CC(C)c1ccc2c(c1)CCO[C@@]21C[C@@H](c2cn(C)nn2)N[C@@H](C)C1.
What is the InChIKey of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is VWAMYMBVNFAHSW-DCPHZVHLSA-N. The full InChI is InChI=1S/C20H28N4O/c1-13(2)15-5-6-17-16(9-15)7-8-25-20(17)10-14(3)21-18(11-20)19-12-24(4)23-22-19/h5-6,9,12-14,18,21H,7-8,10-11H2,1-4H3/t14-,18-,20-/m0/s1.
What are the key properties of (1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]?
(1S,2'S,6'S)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 340.47 g/mol, XLogP of 3.22, 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)-2'-methyl-6'-(1-methyltriazol-4-yl)-6-propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 168912566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).