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

C20H23N3O3 — CID 76903449

IUPAC3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O3/c21-19(25)15-6-3-7-16(10-15)20(26)22-11-18(24)13-23-9-8-14-4-1-2-5-17(14)12-23/h1-7,10,18,24H,8-9,11-13H2,(H2,21,25)(H,22,26)
InChIKeyXCKCZWSQIZOYKP-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.93
Rot. Bonds6

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

3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide (PubChem CID 76903449) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide
PubChem CID76903449
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide
SMILESNC(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H23N3O3/c21-19(25)15-6-3-7-16(10-15)20(26)22-11-18(24)13-23-9-8-14-4-1-2-5-17(14)12-23/h1-7,10,18,24H,8-9,11-13H2,(H2,21,25)(H,22,26)
InChIKeyXCKCZWSQIZOYKP-UHFFFAOYSA-N
XLogP0.93
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide (CID 76903449) is 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide is NC(=O)c1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide?
The InChIKey is XCKCZWSQIZOYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-19(25)15-6-3-7-16(10-15)20(26)22-11-18(24)13-23-9-8-14-4-1-2-5-17(14)12-23/h1-7,10,18,24H,8-9,11-13H2,(H2,21,25)(H,22,26).
What are the key properties of 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide?
3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide has a molecular weight of 353.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 76903449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).