1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

C22H28N4O4 — CID 76684955

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESO=C(NC1CCOCC1)c1cc(=O)n(CC(O)CN2CCc3ccccc3C2)cn1
InChIInChI=1S/C22H28N4O4/c27-19(13-25-8-5-16-3-1-2-4-17(16)12-25)14-26-15-23-20(11-21(26)28)22(29)24-18-6-9-30-10-7-18/h1-4,11,15,18-19,27H,5-10,12-14H2,(H,24,29)
InChIKeyGFBIFWQVXQAJNR-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.57
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (PubChem CID 76684955) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
PubChem CID76684955
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide
SMILESO=C(NC1CCOCC1)c1cc(=O)n(CC(O)CN2CCc3ccccc3C2)cn1
InChIInChI=1S/C22H28N4O4/c27-19(13-25-8-5-16-3-1-2-4-17(16)12-25)14-26-15-23-20(11-21(26)28)22(29)24-18-6-9-30-10-7-18/h1-4,11,15,18-19,27H,5-10,12-14H2,(H,24,29)
InChIKeyGFBIFWQVXQAJNR-UHFFFAOYSA-N
XLogP0.57
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide (CID 76684955) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is O=C(NC1CCOCC1)c1cc(=O)n(CC(O)CN2CCc3ccccc3C2)cn1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
The InChIKey is GFBIFWQVXQAJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-19(13-25-8-5-16-3-1-2-4-17(16)12-25)14-26-15-23-20(11-21(26)28)22(29)24-18-6-9-30-10-7-18/h1-4,11,15,18-19,27H,5-10,12-14H2,(H,24,29).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-N-(oxan-4-yl)-6-oxopyrimidine-4-carboxamide is sourced from PubChem (CID 76684955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).