3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

C16H21N3O2 — CID 104896513

IUPAC3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21N3O2/c1-16(2)15(21)17-7-8-19(16)14(20)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13,18H,7-10H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyGIIKTSLJCDFTPC-ZDUSSCGKSA-N
MW287.36 g/mol
LogP0.44
Rot. Bonds1

About 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one

3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one (PubChem CID 104896513) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
PubChem CID104896513
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H21N3O2/c1-16(2)15(21)17-7-8-19(16)14(20)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13,18H,7-10H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyGIIKTSLJCDFTPC-ZDUSSCGKSA-N
XLogP0.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one with MolForge

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Related Compounds

3,3-dimethyl-4-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carbonyl)piperazin-2-one
CID 79354269
3-ethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one
CID 104896515
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63633373
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(2,2-dimethylmorpholin-4-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 104896186
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
(2,2-dimethylthiomorpholin-4-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119328219
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658
5-azaspiro[2.4]heptan-5-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 169157630
(3R)-N',N'-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide
CID 83021398

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one (CID 104896513) is 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one is CC1(C)C(=O)NCCN1C(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
The InChIKey is GIIKTSLJCDFTPC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2)15(21)17-7-8-19(16)14(20)13-9-11-5-3-4-6-12(11)10-18-13/h3-6,13,18H,7-10H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one?
3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one has a molecular weight of 287.36 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 104896513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).