2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

C21H22N4O3 — CID 135089563

IUPAC2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)OCC2
InChIInChI=1S/C21H22N4O3/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-25(11-9-21)20(26)15-5-6-16-17(13-15)23-24-22-16/h2-6,13H,7-12H2,1H3,(H,22,23,24)
InChIKeyYXXCTVBTLPBFTL-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.67
Rot. Bonds2

About 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone

2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (PubChem CID 135089563) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
PubChem CID135089563
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)OCC2
InChIInChI=1S/C21H22N4O3/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-25(11-9-21)20(26)15-5-6-16-17(13-15)23-24-22-16/h2-6,13H,7-12H2,1H3,(H,22,23,24)
InChIKeyYXXCTVBTLPBFTL-UHFFFAOYSA-N
XLogP2.67
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The IUPAC name of 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone (CID 135089563) is 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is COc1cccc2c1C1(CCN(C(=O)c3ccc4n[nH]nc4c3)CC1)OCC2.
What is the InChIKey of 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
The InChIKey is YXXCTVBTLPBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-18-4-2-3-14-7-12-28-21(19(14)18)8-10-25(11-9-21)20(26)15-5-6-16-17(13-15)23-24-22-16/h2-6,13H,7-12H2,1H3,(H,22,23,24).
What are the key properties of 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone?
2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone is sourced from PubChem (CID 135089563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).