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

C24H32N4O2 — CID 76900796

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C24H32N4O2/c1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27/h2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30)
InChIKeyIVWLHXWEFUZLNT-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.59
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 76900796) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID76900796
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1
InChIInChI=1S/C24H32N4O2/c1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27/h2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30)
InChIKeyIVWLHXWEFUZLNT-UHFFFAOYSA-N
XLogP1.59
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl)-3-((tetrahydro-2H-pyran-4-yl)amino)benzamide
CID 90241843
N-[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
CID 53900460
2-methyl-N-((1-(4-phenylpiperazin-1-yl)cyclohexyl)methyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 71625847
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
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-1,3-dihydroisoindole-5-carboxamide
CID 147432600
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-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide (CID 76900796) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cccc(C(=O)NCC(O)CN3CCc4ccccc4C3)c2)CC1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is IVWLHXWEFUZLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-26-11-13-28(14-12-26)22-8-4-7-20(15-22)24(30)25-16-23(29)18-27-10-9-19-5-2-3-6-21(19)17-27/h2-8,15,23,29H,9-14,16-18H2,1H3,(H,25,30).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 408.55 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 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-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 76900796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).