(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone

C19H21NO3S — CID 135119505

IUPAC(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccsc3)CC1)OCC2
InChIInChI=1S/C19H21NO3S/c1-22-16-4-2-3-14-5-11-23-19(17(14)16)7-9-20(10-8-19)18(21)15-6-12-24-13-15/h2-4,6,12-13H,5,7-11H2,1H3
InChIKeyQQYKTVNKKWNXBW-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.46
Rot. Bonds2

About (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone (PubChem CID 135119505) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone.

Molecular Properties

Compound Name(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
PubChem CID135119505
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone
SMILESCOc1cccc2c1C1(CCN(C(=O)c3ccsc3)CC1)OCC2
InChIInChI=1S/C19H21NO3S/c1-22-16-4-2-3-14-5-11-23-19(17(14)16)7-9-20(10-8-19)18(21)15-6-12-24-13-15/h2-4,6,12-13H,5,7-11H2,1H3
InChIKeyQQYKTVNKKWNXBW-UHFFFAOYSA-N
XLogP3.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-pyridin-4-ylmethanone
CID 135095604
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1H-pyrazol-4-yl)methanone
CID 135104777
(2-methoxy-4-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135104461
(2-chlorophenyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135098887
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-(1,2-oxazol-3-yl)methanone
CID 135092256
(4,6-dimethylpyrimidin-5-yl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135095343
1-[3-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-carbonyl)phenyl]pyrrolidin-2-one
CID 162625461
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 135089217
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-([1,2,4]triazolo[1,5-a]pyridin-6-yl)methanone
CID 162633217
imidazo[2,1-b][1,3]thiazol-6-yl-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135107101
1-(azepan-1-yl)-4-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butane-1,4-dione
CID 135114400
(5-chloro-2-pyridinyl)-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 135113554

Frequently Asked Questions

What is the IUPAC name of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone?
The IUPAC name of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone (CID 135119505) is (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone.
What is the SMILES notation for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone?
The canonical SMILES for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone is COc1cccc2c1C1(CCN(C(=O)c3ccsc3)CC1)OCC2.
What is the InChIKey of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone?
The InChIKey is QQYKTVNKKWNXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-22-16-4-2-3-14-5-11-23-19(17(14)16)7-9-20(10-8-19)18(21)15-6-12-24-13-15/h2-4,6,12-13H,5,7-11H2,1H3.
What are the key properties of (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone?
(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone has a molecular weight of 343.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-thiophen-3-ylmethanone is sourced from PubChem (CID 135119505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).