N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide

C22H27N3O3 — CID 76901173

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2COC2)c1
InChIInChI=1S/C22H27N3O3/c26-21(13-25-9-8-16-4-1-2-5-18(16)12-25)11-23-22(27)17-6-3-7-19(10-17)24-20-14-28-15-20/h1-7,10,20-21,24,26H,8-9,11-15H2,(H,23,27)
InChIKeyYYZBVYRZZGSPDG-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.65
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide (PubChem CID 76901173) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
PubChem CID76901173
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2COC2)c1
InChIInChI=1S/C22H27N3O3/c26-21(13-25-9-8-16-4-1-2-5-18(16)12-25)11-23-22(27)17-6-3-7-19(10-17)24-20-14-28-15-20/h1-7,10,20-21,24,26H,8-9,11-15H2,(H,23,27)
InChIKeyYYZBVYRZZGSPDG-UHFFFAOYSA-N
XLogP1.65
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-14-yl}butanamide
CID 11338625
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
CID 90241843
4-(morpholin-4-yl)-N-{8-oxo-9-azatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-13-yl}butanamide
CID 11165585
N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 764686
4-methyl-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide
CID 2221314
6-Oxo-5,6-dihydro-phenanthridine-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10132635
7-[(1-acetylpiperidin-4-yl)amino]-2-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydroisoquinolin-1-one
CID 139467554
2-((2R)-2-hydroxy-3-((4-(3-oxomorpholin-4-yl)phenyl)amino)propyl)-1H-isoindole-1,3(2H)-dione
CID 11516758
3-methyl-N-[3-(4-morpholinylcarbonyl)phenyl]benzamide
CID 2224665
4-tert-butyl-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 2994122
3-(dimethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzamide
CID 71716403
2-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 851465

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide (CID 76901173) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(NC2COC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
The InChIKey is YYZBVYRZZGSPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-21(13-25-9-8-16-4-1-2-5-18(16)12-25)11-23-22(27)17-6-3-7-19(10-17)24-20-14-28-15-20/h1-7,10,20-21,24,26H,8-9,11-15H2,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide has a molecular weight of 381.48 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxetan-3-ylamino)benzamide is sourced from PubChem (CID 76901173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).