oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone

C21H31N3O2 — CID 118017297

IUPACoxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccc2c(c1)CCNC2)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-16(18-2-3-20-15-22-7-4-19(20)14-18)23-8-10-24(11-9-23)21(25)17-5-12-26-13-6-17/h2-3,14,16-17,22H,4-13,15H2,1H3
InChIKeyOUJXBVYWODYFQI-UHFFFAOYSA-N
MW357.50 g/mol
LogP1.96
Rot. Bonds3

About oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone

oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 118017297) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone
PubChem CID118017297
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Nameoxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone
SMILESCC(c1ccc2c(c1)CCNC2)N1CCN(C(=O)C2CCOCC2)CC1
InChIInChI=1S/C21H31N3O2/c1-16(18-2-3-20-15-22-7-4-19(20)14-18)23-8-10-24(11-9-23)21(25)17-5-12-26-13-6-17/h2-3,14,16-17,22H,4-13,15H2,1H3
InChIKeyOUJXBVYWODYFQI-UHFFFAOYSA-N
XLogP1.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

2-morpholin-4-yl-2-(1,2,3,4-tetrahydroisoquinolin-6-yl)acetaldehyde
CID 87691953
2-(1,2,3,4-tetrahydroisoquinolin-6-yl)propanoic acid
CID 135337281
cyclohexyl-[4-(1-phenylethyl)piperazin-1-yl]methanone
CID 113073983
oxan-4-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162633951
4-(pyrrolidine-1-carbonyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 87000226
[4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 58940770
oxan-3-yl-[4-(1-thiophen-3-ylethyl)piperazin-1-yl]methanone
CID 91660630
morpholin-4-yl-[1-(4-propan-2-ylphenyl)piperidin-4-yl]methanone
CID 166901168
[1-(oxane-4-carbonyl)piperidin-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 155764611
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
[4-(2-methylpropyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 113072893
[4-[(1S)-1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-(4-methylsulfonylpiperidin-1-yl)methanone
CID 130377210

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone (CID 118017297) is oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone is CC(c1ccc2c(c1)CCNC2)N1CCN(C(=O)C2CCOCC2)CC1.
What is the InChIKey of oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is OUJXBVYWODYFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16(18-2-3-20-15-22-7-4-19(20)14-18)23-8-10-24(11-9-23)21(25)17-5-12-26-13-6-17/h2-3,14,16-17,22H,4-13,15H2,1H3.
What are the key properties of oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone?
oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 357.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[4-[1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118017297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).