[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H28N4O — CID 172881484

IUPAC[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)C2)n1
InChIInChI=1S/C22H28N4O/c1-22(2,3)21-23-11-8-19(24-21)25-12-10-18(15-25)20(27)26-13-9-16-6-4-5-7-17(16)14-26/h4-8,11,18H,9-10,12-15H2,1-3H3
InChIKeyTUQIXQKMKRFFHH-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.19
Rot. Bonds2

About [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 172881484) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID172881484
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)C2)n1
InChIInChI=1S/C22H28N4O/c1-22(2,3)21-23-11-8-19(24-21)25-12-10-18(15-25)20(27)26-13-9-16-6-4-5-7-17(16)14-26/h4-8,11,18H,9-10,12-15H2,1-3H3
InChIKeyTUQIXQKMKRFFHH-UHFFFAOYSA-N
XLogP3.19
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171994811
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 71862486
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 36724245
3,4-dihydro-1H-isoquinolin-2-yl-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 171994717
[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 171991173
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3,4-dihydro-1H-isoquinolin-2-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 35811782
5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 146041850
6-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 164698975
[1-(6-chloropyridazin-3-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 56763260
[1-(2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166602561
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-fluoroquinolin-4-yl)piperidin-3-yl]methanone
CID 91952255

Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 172881484) is [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)C2)n1.
What is the InChIKey of [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is TUQIXQKMKRFFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-22(2,3)21-23-11-8-19(24-21)25-12-10-18(15-25)20(27)26-13-9-16-6-4-5-7-17(16)14-26/h4-8,11,18H,9-10,12-15H2,1-3H3.
What are the key properties of [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 172881484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).