3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one

C21H24N2O2 — CID 163458009

IUPAC3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCC3(CC2)OCc2ccccc23)cc2c1CCCC2
InChIInChI=1S/C21H24N2O2/c24-20-17-7-3-1-5-15(17)13-19(22-20)23-11-9-21(10-12-23)18-8-4-2-6-16(18)14-25-21/h2,4,6,8,13H,1,3,5,7,9-12,14H2,(H,22,24)
InChIKeyBMCRSHMZJBNWLK-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.28
Rot. Bonds1

About 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one

3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one (PubChem CID 163458009) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
PubChem CID163458009
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
SMILESO=c1[nH]c(N2CCC3(CC2)OCc2ccccc23)cc2c1CCCC2
InChIInChI=1S/C21H24N2O2/c24-20-17-7-3-1-5-15(17)13-19(22-20)23-11-9-21(10-12-23)18-8-4-2-6-16(18)14-25-21/h2,4,6,8,13H,1,3,5,7,9-12,14H2,(H,22,24)
InChIKeyBMCRSHMZJBNWLK-UHFFFAOYSA-N
XLogP3.28
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one with MolForge

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Related Compounds

3-spiro[2,3-dihydro-1H-quinoline-4,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one
CID 138614211
1'-phenylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 86733482
2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylspiro[1,3-oxazole-5,4'-2,3-dihydro-1H-naphthalene]-4-one
CID 118174268
1'-ethylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10036300
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
(3R)-1'-propan-2-ylspiro[1H-2-benzofuran-3,4'-azepane]
CID 59320735
1-(3-methyl-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbut-1-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 169212762
(4-fluoro-3-methylphenyl)-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone
CID 154839329
1'-(3-morpholin-4-ylquinoxalin-2-yl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 154806757
ethane;spiro[1H-2-benzofuran-3,4'-piperidine]
CID 163403209
(5Z)-5-(2-methoxycyclohexylidene)-2-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-1,3-thiazol-4-one
CID 130377549
1'-(2,3-dichloro-4-pyridinyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 57470420

Frequently Asked Questions

What is the IUPAC name of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one (CID 163458009) is 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one is O=c1[nH]c(N2CCC3(CC2)OCc2ccccc23)cc2c1CCCC2.
What is the InChIKey of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is BMCRSHMZJBNWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c24-20-17-7-3-1-5-15(17)13-19(22-20)23-11-9-21(10-12-23)18-8-4-2-6-16(18)14-25-21/h2,4,6,8,13H,1,3,5,7,9-12,14H2,(H,22,24).
What are the key properties of 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one?
3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-5,6,7,8-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 163458009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).