N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide

C23H30N4O2 — CID 76900795

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C23H30N4O2/c28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27/h1-7,14,22,24,28H,8-13,15-17H2,(H,25,29)
InChIKeyFCEZIJXSGGPYAD-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.25
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide (PubChem CID 76900795) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide
PubChem CID76900795
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1
InChIInChI=1S/C23H30N4O2/c28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27/h1-7,14,22,24,28H,8-13,15-17H2,(H,25,29)
InChIKeyFCEZIJXSGGPYAD-UHFFFAOYSA-N
XLogP1.25
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Morpholin-4-ylmethyl-5H-phenanthridin-6-one
CID 44403357
(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
CID 90241843
6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)quinoxaline-2,3(1H,4H)-dione
CID 17583730
1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 650462
8-fluoro-N-(2-morpholinoethyl)-6-oxo-5,6-dihydrophenanthridine-3-carboxamide
CID 9864119
6-Oxo-5,6-dihydro-phenanthridine-3-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10132635
3-[2-(1-Oxo-7-piperazin-1-yl-3,4-dihydro-1H-isoquinolin-2-yl)-acetylamino]-propionic acid
CID 10689869
CID 138454790
CID 138454790
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 141534141
N-(3-acetylphenyl)-4-(3,4-dihydro-2(1H)-isoquinolinylmethyl)benzamide
CID 1106362
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2443805
N-[3-[4-(2,3-dimethylphenyl)-1-piperazinyl]-3-oxopropyl]-2-(1-oxo-2-isoquinolinyl)acetamide
CID 3236592

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide (CID 76900795) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(N2CCNCC2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide?
The InChIKey is FCEZIJXSGGPYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-22(17-26-11-8-18-4-1-2-5-20(18)16-26)15-25-23(29)19-6-3-7-21(14-19)27-12-9-24-10-13-27/h1-7,14,22,24,28H,8-13,15-17H2,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-piperazin-1-ylbenzamide has a molecular weight of 394.52 g/mol, XLogP of 1.25, 6 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-piperazin-1-ylbenzamide is sourced from PubChem (CID 76900795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).