1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one

C21H27N3O3 — CID 135093120

IUPAC1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)C(C)n2cc(C)cn2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-13-22-24(14-15)16(2)20(25)23-9-7-21(8-10-23)19-5-4-18(26-3)12-17(19)6-11-27-21/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyFTQGPLIPDYDKAG-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.85
Rot. Bonds3

About 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one

1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 135093120) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID135093120
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one
SMILESCOc1ccc2c(c1)CCOC21CCN(C(=O)C(C)n2cc(C)cn2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-13-22-24(14-15)16(2)20(25)23-9-7-21(8-10-23)19-5-4-18(26-3)12-17(19)6-11-27-21/h4-5,12-14,16H,6-11H2,1-3H3
InChIKeyFTQGPLIPDYDKAG-UHFFFAOYSA-N
XLogP2.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one (CID 135093120) is 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one is COc1ccc2c(c1)CCOC21CCN(C(=O)C(C)n2cc(C)cn2)CC1.
What is the InChIKey of 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is FTQGPLIPDYDKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-13-22-24(14-15)16(2)20(25)23-9-7-21(8-10-23)19-5-4-18(26-3)12-17(19)6-11-27-21/h4-5,12-14,16H,6-11H2,1-3H3.
What are the key properties of 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one?
1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 369.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-2-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 135093120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).