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

C19H28N4O — CID 168912586

IUPAC(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine];molecular hydrogen
SMILESCCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2.[H][H]
InChIInChI=1S/C19H26N4O.H2/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;1H/t13-,17-,19-;/m0./s1
InChIKeyMEMLFLQIVABPRW-CUEJGGQRSA-N
MW328.46 g/mol
LogP2.90
Rot. Bonds2

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

(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine];molecular hydrogen (PubChem CID 168912586) has the molecular formula C19H28N4O and a molecular weight of 328.46 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 hydrogen.

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];molecular hydrogen
PubChem CID168912586
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine];molecular hydrogen
SMILESCCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2.[H][H]
InChIInChI=1S/C19H26N4O.H2/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;1H/t13-,17-,19-;/m0./s1
InChIKeyMEMLFLQIVABPRW-CUEJGGQRSA-N
XLogP2.90
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.90
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];molecular hydrogen?
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];molecular hydrogen (CID 168912586) is (1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine];molecular hydrogen.
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];molecular hydrogen?
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];molecular hydrogen is CCc1ccc2c(c1)[C@]1(C[C@@H](c3cn(C)nn3)N[C@@H](C)C1)OCC2.[H][H].
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];molecular hydrogen?
The InChIKey is MEMLFLQIVABPRW-CUEJGGQRSA-N. The full InChI is InChI=1S/C19H26N4O.H2/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;1H/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];molecular hydrogen?
(1S,2'S,6'S)-7-ethyl-2'-methyl-6'-(1-methyltriazol-4-yl)spiro[3,4-dihydroisochromene-1,4'-piperidine];molecular hydrogen has a molecular weight of 328.46 g/mol, XLogP of 2.90, 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];molecular hydrogen is sourced from PubChem (CID 168912586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).