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

C24H25N3O2 — CID 76902883

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)
InChIKeyIQOXVADYZAROMQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.90
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide (PubChem CID 76902883) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide
PubChem CID76902883
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)
InChIKeyIQOXVADYZAROMQ-UHFFFAOYSA-N
XLogP2.90
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

((2R,4S)-2-Benzyl-4-((quinolin-4-ylmethyl)amino)piperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 9869033
WO2017106634, Example 33
CID 129240409
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide
CID 76903444
N-[4-(4-phenylpiperazin-1-yl)butyl]quinoline-6-carboxamide
CID 24769156
4-(Isoquinolin-1-Yl)-N-[2-(Morpholin-4-Yl)ethyl]benzamide
CID 57383478
2-(2-Pyridin-3-ylacetyl)-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
CID 24772834
N-(4-hydroxycyclohexyl)quinoline-8-carboxamide
CID 9268568
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 2851703
N-(5-Ethyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2-pyridin-4-yl-acetamide
CID 10247746
N-(5-Isopropyl-6-oxo-5,6-dihydro-phenanthridin-9-yl)-2-pyridin-4-yl-acetamide
CID 10384590
2''-[(3-Phenyl-butyrylamino)-methyl]-biphenyl-2-carboxylic acid (2-pyridin-2-yl-ethyl)-amide
CID 11059860
N-[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl]isoquinoline-1-carboxamide
CID 44309235

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide (CID 76902883) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2ccccn2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide?
The InChIKey is IQOXVADYZAROMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide has a molecular weight of 387.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylbenzamide is sourced from PubChem (CID 76902883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).