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

C23H30N4O — CID 171994811

IUPAC[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C23H30N4O/c1-23(2,3)22-24-12-8-20(25-22)26-13-10-18(11-14-26)21(28)27-15-9-17-6-4-5-7-19(17)16-27/h4-8,12,18H,9-11,13-16H2,1-3H3
InChIKeyJFKQCNXZOMJTIF-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.58
Rot. Bonds2

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

[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 171994811) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID171994811
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1
InChIInChI=1S/C23H30N4O/c1-23(2,3)22-24-12-8-20(25-22)26-13-10-18(11-14-26)21(28)27-15-9-17-6-4-5-7-19(17)16-27/h4-8,12,18H,9-11,13-16H2,1-3H3
InChIKeyJFKQCNXZOMJTIF-UHFFFAOYSA-N
XLogP3.58
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[1-(2-tert-butylpyrimidin-4-yl)pyrrolidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 172881484
[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
3,4-dihydro-1H-isoquinolin-2-yl-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 35811782
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
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
5-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-1-methyl-1,2,4-triazole-3-carboxylic acid
CID 146041850
3,4-dihydro-1H-isoquinolin-2-yl-[1-(6-pyridin-4-ylpyridazin-3-yl)piperidin-4-yl]methanone
CID 30364719
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766

Frequently Asked Questions

What is the IUPAC name of [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 171994811) is [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(C)(C)c1nccc(N2CCC(C(=O)N3CCc4ccccc4C3)CC2)n1.
What is the InChIKey of [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JFKQCNXZOMJTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-23(2,3)22-24-12-8-20(25-22)26-13-10-18(11-14-26)21(28)27-15-9-17-6-4-5-7-19(17)16-27/h4-8,12,18H,9-11,13-16H2,1-3H3.
What are the key properties of [1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 378.52 g/mol, XLogP of 3.58, 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)piperidin-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 171994811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).