spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone

C22H22N4O2 — CID 146130656

IUPACspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CC1)OCCc1ccccc12
InChIInChI=1S/C22H22N4O2/c27-21(18-6-3-5-17(14-18)20-23-15-24-25-20)26-11-9-22(10-12-26)19-7-2-1-4-16(19)8-13-28-22/h1-7,14-15H,8-13H2,(H,23,24,25)
InChIKeySQEIEJYDZJIJEX-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.18
Rot. Bonds2

About spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone

spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone (PubChem CID 146130656) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Namespiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
PubChem CID146130656
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namespiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone
SMILESO=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CC1)OCCc1ccccc12
InChIInChI=1S/C22H22N4O2/c27-21(18-6-3-5-17(14-18)20-23-15-24-25-20)26-11-9-22(10-12-26)19-7-2-1-4-16(19)8-13-28-22/h1-7,14-15H,8-13H2,(H,23,24,25)
InChIKeySQEIEJYDZJIJEX-UHFFFAOYSA-N
XLogP3.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The IUPAC name of spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone (CID 146130656) is spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone.
What is the SMILES notation for spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The canonical SMILES for spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone is O=C(c1cccc(-c2ncn[nH]2)c1)N1CCC2(CC1)OCCc1ccccc12.
What is the InChIKey of spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
The InChIKey is SQEIEJYDZJIJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21(18-6-3-5-17(14-18)20-23-15-24-25-20)26-11-9-22(10-12-26)19-7-2-1-4-16(19)8-13-28-22/h1-7,14-15H,8-13H2,(H,23,24,25).
What are the key properties of spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone?
spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone has a molecular weight of 374.44 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl-[3-(1H-1,2,4-triazol-5-yl)phenyl]methanone is sourced from PubChem (CID 146130656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).