N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide

C26H31N3O2 — CID 45169695

IUPACN-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H31N3O2/c1-19(30)27-23-8-6-20(7-9-23)17-28-14-11-26(12-15-28)16-24(26)25(31)29-13-10-21-4-2-3-5-22(21)18-29/h2-9,24H,10-18H2,1H3,(H,27,30)
InChIKeyAKSDHXJYCWDFRP-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.83
Rot. Bonds4

About N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide

N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide (PubChem CID 45169695) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide
PubChem CID45169695
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC NameN-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C26H31N3O2/c1-19(30)27-23-8-6-20(7-9-23)17-28-14-11-26(12-15-28)16-24(26)25(31)29-13-10-21-4-2-3-5-22(21)18-29/h2-9,24H,10-18H2,1H3,(H,27,30)
InChIKeyAKSDHXJYCWDFRP-UHFFFAOYSA-N
XLogP3.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

(2S)-6-[(4-acetamidophenyl)methyl]-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 25295241
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
3,4-dihydro-1H-isoquinolin-2-yl-[6-(4-pyrazol-1-ylbutan-2-yl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 126463989
6-[(4-acetamidophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45202277
[6-[(4-ethylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 45216325
N-[4-[[4-[(2S)-oxetan-2-yl]-4-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 135329983
N-[4-[[3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
CID 26134189
[6-[(4-methylphenyl)methyl]-6-azaspiro[2.5]octan-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 45189479
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
N-[4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfamoyl]phenyl]acetamide
CID 110370938
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]phenyl]acetamide
CID 26458271
N-[4-(diethylamino)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989160

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide (CID 45169695) is N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCC3(CC2)CC3C(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide?
The InChIKey is AKSDHXJYCWDFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-19(30)27-23-8-6-20(7-9-23)17-28-14-11-26(12-15-28)16-24(26)25(31)29-13-10-21-4-2-3-5-22(21)18-29/h2-9,24H,10-18H2,1H3,(H,27,30).
What are the key properties of N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide?
N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-azaspiro[2.5]octan-6-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 45169695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).