2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one

C20H29NO4 — CID 135119299

IUPAC2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
SMILESCOc1cccc2c1C1(CCN(C(=O)C(O)CC(C)C)CC1)OCC2
InChIInChI=1S/C20H29NO4/c1-14(2)13-16(22)19(23)21-10-8-20(9-11-21)18-15(7-12-25-20)5-4-6-17(18)24-3/h4-6,14,16,22H,7-13H2,1-3H3
InChIKeyJAZSXVVEAHNWTM-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.49
Rot. Bonds4

About 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one

2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one (PubChem CID 135119299) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
PubChem CID135119299
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one
SMILESCOc1cccc2c1C1(CCN(C(=O)C(O)CC(C)C)CC1)OCC2
InChIInChI=1S/C20H29NO4/c1-14(2)13-16(22)19(23)21-10-8-20(9-11-21)18-15(7-12-25-20)5-4-6-17(18)24-3/h4-6,14,16,22H,7-13H2,1-3H3
InChIKeyJAZSXVVEAHNWTM-UHFFFAOYSA-N
XLogP2.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one?
The IUPAC name of 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one (CID 135119299) is 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one.
What is the SMILES notation for 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one?
The canonical SMILES for 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one is COc1cccc2c1C1(CCN(C(=O)C(O)CC(C)C)CC1)OCC2.
What is the InChIKey of 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one?
The InChIKey is JAZSXVVEAHNWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-14(2)13-16(22)19(23)21-10-8-20(9-11-21)18-15(7-12-25-20)5-4-6-17(18)24-3/h4-6,14,16,22H,7-13H2,1-3H3.
What are the key properties of 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one?
2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one has a molecular weight of 347.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-methylpentan-1-one is sourced from PubChem (CID 135119299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).