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

C20H23N3O3 — CID 76903446

IUPAC4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23N3O3/c21-19(25)15-5-7-16(8-6-15)20(26)22-11-18(24)13-23-10-9-14-3-1-2-4-17(14)12-23/h1-8,18,24H,9-13H2,(H2,21,25)(H,22,26)
InChIKeyBIRSFMKFCWSZBL-UHFFFAOYSA-N
MW353.42 g/mol
LogP0.93
Rot. Bonds6

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

4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide (PubChem CID 76903446) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide
PubChem CID76903446
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H23N3O3/c21-19(25)15-5-7-16(8-6-15)20(26)22-11-18(24)13-23-10-9-14-3-1-2-4-17(14)12-23/h1-8,18,24H,9-13H2,(H2,21,25)(H,22,26)
InChIKeyBIRSFMKFCWSZBL-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 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide (CID 76903446) is 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(=O)NCC(O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide?
The InChIKey is BIRSFMKFCWSZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c21-19(25)15-5-7-16(8-6-15)20(26)22-11-18(24)13-23-10-9-14-3-1-2-4-17(14)12-23/h1-8,18,24H,9-13H2,(H2,21,25)(H,22,26).
What are the key properties of 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide?
4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-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 4-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 76903446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).