3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C21H25N3O3 — CID 122260487

IUPAC3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCCN(C(=O)C3Cc4ccccc4CO3)C2)nc(C)n1
InChIInChI=1S/C21H25N3O3/c1-14-10-20(23-15(2)22-14)27-18-8-5-9-24(12-18)21(25)19-11-16-6-3-4-7-17(16)13-26-19/h3-4,6-7,10,18-19H,5,8-9,11-13H2,1-2H3
InChIKeySEKKRTUBCPQRNY-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.60
Rot. Bonds3

About 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 122260487) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID122260487
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCCN(C(=O)C3Cc4ccccc4CO3)C2)nc(C)n1
InChIInChI=1S/C21H25N3O3/c1-14-10-20(23-15(2)22-14)27-18-8-5-9-24(12-18)21(25)19-11-16-6-3-4-7-17(16)13-26-19/h3-4,6-7,10,18-19H,5,8-9,11-13H2,1-2H3
InChIKeySEKKRTUBCPQRNY-UHFFFAOYSA-N
XLogP2.60
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-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

[(3R)-3,4-dihydro-1H-isochromen-3-yl]-[(3S)-3-pyrazin-2-yloxypiperidin-1-yl]methanone
CID 100647150
3,4-dihydro-1H-isochromen-3-yl-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]methanone
CID 90639291
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2,2-diphenylethanone
CID 122260317
[(3R)-3,4-dihydro-1H-isochromen-3-yl]-[(3S)-3-[6-(dimethylamino)pyrazin-2-yl]oxypyrrolidin-1-yl]methanone
CID 100619286
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-phenoxyethanone
CID 122161113
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-phenylpropan-1-one
CID 122260320
[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-pyridin-4-ylmethanone
CID 122260367
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257880
oxan-4-yl 3-(2,6-dimethylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 122161137
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-thiophen-2-ylethanone
CID 122260319
(4-chlorophenyl)-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260264
1-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-2-pyrrol-1-ylethanone
CID 122260410

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 122260487) is 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1cc(OC2CCCN(C(=O)C3Cc4ccccc4CO3)C2)nc(C)n1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is SEKKRTUBCPQRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-10-20(23-15(2)22-14)27-18-8-5-9-24(12-18)21(25)19-11-16-6-3-4-7-17(16)13-26-19/h3-4,6-7,10,18-19H,5,8-9,11-13H2,1-2H3.
What are the key properties of 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122260487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).