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

C24H25N3O2 — CID 76903068

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H25N3O2/c28-23(17-27-12-10-18-5-1-2-6-22(18)16-27)15-26-24(29)20-8-3-7-19(13-20)21-9-4-11-25-14-21/h1-9,11,13-14,23,28H,10,12,15-17H2,(H,26,29)
InChIKeyHXOLKDWHFJHQCU-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.90
Rot. Bonds6

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide (PubChem CID 76903068) 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-3-ylbenzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide
PubChem CID76903068
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C24H25N3O2/c28-23(17-27-12-10-18-5-1-2-6-22(18)16-27)15-26-24(29)20-8-3-7-19(13-20)21-9-4-11-25-14-21/h1-9,11,13-14,23,28H,10,12,15-17H2,(H,26,29)
InChIKeyHXOLKDWHFJHQCU-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide (CID 76903068) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide is O=C(NCC(O)CN1CCc2ccccc2C1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide?
The InChIKey is HXOLKDWHFJHQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c28-23(17-27-12-10-18-5-1-2-6-22(18)16-27)15-26-24(29)20-8-3-7-19(13-20)21-9-4-11-25-14-21/h1-9,11,13-14,23,28H,10,12,15-17H2,(H,26,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-ylbenzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-3-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-3-ylbenzamide is sourced from PubChem (CID 76903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).