[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone

C25H31N3O3 — CID 155664927

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
SMILESO=C(c1cccc(NC2COC2)c1)N1CCCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C25H31N3O3/c29-24(20-7-3-8-22(13-20)26-23-15-31-16-23)28-11-4-10-25(30,18-28)17-27-12-9-19-5-1-2-6-21(19)14-27/h1-3,5-8,13,23,26,30H,4,9-12,14-18H2
InChIKeyDLGCGWAJYBYFKY-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.52
Rot. Bonds5

About [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone

[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone (PubChem CID 155664927) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
PubChem CID155664927
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone
SMILESO=C(c1cccc(NC2COC2)c1)N1CCCC(O)(CN2CCc3ccccc3C2)C1
InChIInChI=1S/C25H31N3O3/c29-24(20-7-3-8-22(13-20)26-23-15-31-16-23)28-11-4-10-25(30,18-28)17-27-12-9-19-5-1-2-6-21(19)14-27/h1-3,5-8,13,23,26,30H,4,9-12,14-18H2
InChIKeyDLGCGWAJYBYFKY-UHFFFAOYSA-N
XLogP2.52
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(cyclopentylamino)phenyl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxypiperidin-1-yl]methanone
CID 155664933
2-amino-1-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidin-1-yl]ethanone
CID 127248082
1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)cyclopentan-1-ol
CID 65212502
4-[(4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxyazepane-1-carbonyl]-6-methyl-1H-pyrimidin-2-one
CID 124953482
3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 127245242
[(3R)-3-hydroxypiperidin-1-yl]-[3-[[(8S)-5-oxaspiro[3.5]nonan-8-yl]amino]phenyl]methanone
CID 129487976
[3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 127248040
[(3R)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 124944302
methyl 4-[[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3-hydroxypiperidin-3-yl]methyl]piperazine-1-carboxylate
CID 154817776
(3,3-difluoropiperidin-1-yl)-[3-(methylamino)phenyl]methanone
CID 116991445
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 3949751
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-2-sulfanylbutyl]-3-(oxan-4-ylamino)benzamide
CID 123313250

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone (CID 155664927) is [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone is O=C(c1cccc(NC2COC2)c1)N1CCCC(O)(CN2CCc3ccccc3C2)C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone?
The InChIKey is DLGCGWAJYBYFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24(20-7-3-8-22(13-20)26-23-15-31-16-23)28-11-4-10-25(30,18-28)17-27-12-9-19-5-1-2-6-21(19)14-27/h1-3,5-8,13,23,26,30H,4,9-12,14-18H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone has a molecular weight of 421.54 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-hydroxypiperidin-1-yl]-[3-(oxetan-3-ylamino)phenyl]methanone is sourced from PubChem (CID 155664927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).